Molecule SMILES: C[NH+]1C2CC2C1C([O-])=O
Rotational constants A, B, C (GHz): 2.52923, 1.56104, 1.2579
Dipole moment mu (Debye): 10.1389
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1049.5745
Zero-point vibrational energy (Hartree): 0.148186
Internal energy at 0 K (Hartree): -439.03109
Internal energy at 298.15 K (Hartree): -439.022743
Enthalpy at 298.15 K (Hartree): -439.021799
Free energy at 298.15 K (Hartree): -439.064446
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1716.2258198381
Atomization energy at 298.15 K (kcal/mol): -1726.9857166611
Atomization enthalpy at 298.15 K (kcal/mol): -1737.061628674
Atomization free energy at 298.15 K (kcal/mol): -1594.02346216