Molecule SMILES: OC1C2CC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.56975, 1.5654, 1.22569
Dipole moment mu (Debye): 1.8086
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1064.1792
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -423.042067
Internal energy at 298.15 K (Hartree): -423.034268
Enthalpy at 298.15 K (Hartree): -423.033324
Free energy at 298.15 K (Hartree): -423.07427
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1871.718157475
Atomization energy at 298.15 K (kcal/mol): -1883.711109483
Atomization enthalpy at 298.15 K (kcal/mol): -1894.380017501
Atomization free energy at 298.15 K (kcal/mol): -1742.414907953