Molecule SMILES: OC1C(OC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.34634, 1.06545, 0.86593
Dipole moment mu (Debye): 3.399
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1313.6321
Zero-point vibrational energy (Hartree): 0.134991
Internal energy at 0 K (Hartree): -458.966224
Internal energy at 298.15 K (Hartree): -458.957545
Enthalpy at 298.15 K (Hartree): -458.956601
Free energy at 298.15 K (Hartree): -459.000345
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1687.7927595391
Atomization energy at 298.15 K (kcal/mol): -1697.45577063
Atomization enthalpy at 298.15 K (kcal/mol): -1706.938686638
Atomization free energy at 298.15 K (kcal/mol): -1572.808010379