Molecule SMILES: CC1C2C1C1C2OC1=O
Rotational constants A, B, C (GHz): 3.31604, 1.34711, 1.21526
Dipole moment mu (Debye): 4.2322
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1072.3186
Zero-point vibrational energy (Hartree): 0.136425
Internal energy at 0 K (Hartree): -421.810407
Internal energy at 298.15 K (Hartree): -421.803062
Enthalpy at 298.15 K (Hartree): -421.802117
Free energy at 298.15 K (Hartree): -421.842155
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1726.6920424491
Atomization energy at 298.15 K (kcal/mol): -1737.1927780551
Atomization enthalpy at 298.15 K (kcal/mol): -1746.6750665541
Atomization free energy at 298.15 K (kcal/mol): -1610.4742381041