Molecule SMILES: OC1C2CC=CC1C2=O
Rotational constants A, B, C (GHz): 2.47159, 1.72452, 1.5452
Dipole moment mu (Debye): 2.4613
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 941.1964
Zero-point vibrational energy (Hartree): 0.137405
Internal energy at 0 K (Hartree): -421.833989
Internal energy at 298.15 K (Hartree): -421.826751
Enthalpy at 298.15 K (Hartree): -421.825807
Free energy at 298.15 K (Hartree): -421.865312
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1741.489959687
Atomization energy at 298.15 K (kcal/mol): -1752.0578387561
Atomization enthalpy at 298.15 K (kcal/mol): -1761.540754764
Atomization free energy at 298.15 K (kcal/mol): -1625.0054640171