Molecule SMILES: OC1CC2(O)CC12C=O
Rotational constants A, B, C (GHz): 2.55794, 1.5326, 1.17377
Dipole moment mu (Debye): 3.1521
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1061.5059
Zero-point vibrational energy (Hartree): 0.133855
Internal energy at 0 K (Hartree): -458.940183
Internal energy at 298.15 K (Hartree): -458.931573
Enthalpy at 298.15 K (Hartree): -458.930629
Free energy at 298.15 K (Hartree): -458.973212
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1671.4517976701
Atomization energy at 298.15 K (kcal/mol): -1681.1581068821
Atomization enthalpy at 298.15 K (kcal/mol): -1690.6410228901
Atomization free energy at 298.15 K (kcal/mol): -1555.781808682