Molecule SMILES: OCC1=CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.19139, 1.18623, 1.10233
Dipole moment mu (Debye): 3.0851
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1153.569
Zero-point vibrational energy (Hartree): 0.135705
Internal energy at 0 K (Hartree): -421.807024
Internal energy at 298.15 K (Hartree): -421.798964
Enthalpy at 298.15 K (Hartree): -421.79802
Free energy at 298.15 K (Hartree): -421.840061
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1724.5691795021
Atomization energy at 298.15 K (kcal/mol): -1734.6212461731
Atomization enthalpy at 298.15 K (kcal/mol): -1744.104162181
Atomization free energy at 298.15 K (kcal/mol): -1609.1602342581