Molecule SMILES: OC1CC1(C=O)C1CO1
Rotational constants A, B, C (GHz): 3.02717, 1.22781, 1.01343
Dipole moment mu (Debye): 2.2618
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1172.2775
Zero-point vibrational energy (Hartree): 0.13386
Internal energy at 0 K (Hartree): -458.928066
Internal energy at 298.15 K (Hartree): -458.919584
Enthalpy at 298.15 K (Hartree): -458.91864
Free energy at 298.15 K (Hartree): -458.961376
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1663.8482711171
Atomization energy at 298.15 K (kcal/mol): -1673.634901481
Atomization enthalpy at 298.15 K (kcal/mol): -1683.117817489
Atomization free energy at 298.15 K (kcal/mol): -1548.354612158