Molecule SMILES: OC12CCC1C2C=O
Rotational constants A, B, C (GHz): 3.24173, 1.66296, 1.35256
Dipole moment mu (Debye): 2.6582
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 934.8489
Zero-point vibrational energy (Hartree): 0.129533
Internal energy at 0 K (Hartree): -383.71287
Internal energy at 298.15 K (Hartree): -383.705323
Enthalpy at 298.15 K (Hartree): -383.704379
Free energy at 298.15 K (Hartree): -383.744663
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1569.3347480641
Atomization energy at 298.15 K (kcal/mol): -1578.819546599
Atomization enthalpy at 298.15 K (kcal/mol): -1587.710094111
Atomization free energy at 298.15 K (kcal/mol): -1462.272300029