Molecule SMILES: CCC1=CC2(O)CC2C1
Rotational constants A, B, C (GHz): 3.61469, 1.01143, 0.91999
Dipole moment mu (Debye): 1.3064
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1373.3861
Zero-point vibrational energy (Hartree): 0.182136
Internal energy at 0 K (Hartree): -387.092281
Internal energy at 298.15 K (Hartree): -387.08323
Enthalpy at 298.15 K (Hartree): -387.082285
Free energy at 298.15 K (Hartree): -387.125994
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -2039.5611272501
Atomization energy at 298.15 K (kcal/mol): -2052.5461709871
Atomization enthalpy at 298.15 K (kcal/mol): -2064.400443506
Atomization free energy at 298.15 K (kcal/mol): -1898.0904782181