Molecule SMILES: CC1C2OC2C1C=O
Rotational constants A, B, C (GHz): 3.25785, 1.82865, 1.42449
Dipole moment mu (Debye): 3.1129
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 893.9561
Zero-point vibrational energy (Hartree): 0.128978
Internal energy at 0 K (Hartree): -383.706662
Internal energy at 298.15 K (Hartree): -383.699039
Enthalpy at 298.15 K (Hartree): -383.698095
Free energy at 298.15 K (Hartree): -383.739088
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1565.4391721921
Atomization energy at 298.15 K (kcal/mol): -1574.876280043
Atomization enthalpy at 298.15 K (kcal/mol): -1583.766827555
Atomization free energy at 298.15 K (kcal/mol): -1458.773937354