Molecule SMILES: [NH3+]C12CC1CC2C([O-])=O
Rotational constants A, B, C (GHz): 2.51186, 1.53842, 1.15957
Dipole moment mu (Debye): 5.8232
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1084.6614
Zero-point vibrational energy (Hartree): 0.148529
Internal energy at 0 K (Hartree): -439.087739
Internal energy at 298.15 K (Hartree): -439.079482
Enthalpy at 298.15 K (Hartree): -439.078538
Free energy at 298.15 K (Hartree): -439.120704
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1751.7735771791
Atomization energy at 298.15 K (kcal/mol): -1762.5899498121
Atomization enthalpy at 298.15 K (kcal/mol): -1772.665861825
Atomization free energy at 298.15 K (kcal/mol): -1629.3258634821