Molecule SMILES: OC1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.95491, 2.23621, 1.75491
Dipole moment mu (Debye): 3.2065
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 798.4748
Zero-point vibrational energy (Hartree): 0.130635
Internal energy at 0 K (Hartree): -383.714898
Internal energy at 298.15 K (Hartree): -383.707808
Enthalpy at 298.15 K (Hartree): -383.706864
Free energy at 298.15 K (Hartree): -383.746065
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1570.6073363161
Atomization energy at 298.15 K (kcal/mol): -1580.378906464
Atomization enthalpy at 298.15 K (kcal/mol): -1589.269453976
Atomization free energy at 298.15 K (kcal/mol): -1463.152067647