Molecule SMILES: OC1(COC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.28282, 1.53287, 1.39622
Dipole moment mu (Debye): 3.0255
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1030.315
Zero-point vibrational energy (Hartree): 0.134999
Internal energy at 0 K (Hartree): -458.963892
Internal energy at 298.15 K (Hartree): -458.955385
Enthalpy at 298.15 K (Hartree): -458.954441
Free energy at 298.15 K (Hartree): -458.997308
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1686.329408551
Atomization energy at 298.15 K (kcal/mol): -1696.10035119
Atomization enthalpy at 298.15 K (kcal/mol): -1705.583267198
Atomization free energy at 298.15 K (kcal/mol): -1570.902265546