Molecule SMILES: O=CC1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.20695, 1.74516, 1.28084
Dipole moment mu (Debye): 2.5267
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1024.1319
Zero-point vibrational energy (Hartree): 0.136262
Internal energy at 0 K (Hartree): -421.857239
Internal energy at 298.15 K (Hartree): -421.849434
Enthalpy at 298.15 K (Hartree): -421.84849
Free energy at 298.15 K (Hartree): -421.890014
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1756.0795439371
Atomization energy at 298.15 K (kcal/mol): -1766.291625403
Atomization enthalpy at 298.15 K (kcal/mol): -1775.774541411
Atomization free energy at 298.15 K (kcal/mol): -1640.506191335