Molecule SMILES: C[NH+]1CC2C1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.38324, 1.24371, 1.09253
Dipole moment mu (Debye): 6.3854
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1146.1052
Zero-point vibrational energy (Hartree): 0.14826
Internal energy at 0 K (Hartree): -439.071974
Internal energy at 298.15 K (Hartree): -439.064012
Enthalpy at 298.15 K (Hartree): -439.063067
Free energy at 298.15 K (Hartree): -439.104569
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1741.8808977941
Atomization energy at 298.15 K (kcal/mol): -1752.8823855821
Atomization enthalpy at 298.15 K (kcal/mol): -1762.957670086
Atomization free energy at 298.15 K (kcal/mol): -1619.2010057671