Molecule SMILES: OC1(C=O)C2CCOC12
Rotational constants A, B, C (GHz): 3.75914, 1.18872, 1.1714
Dipole moment mu (Debye): 2.7262
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1098.2949
Zero-point vibrational energy (Hartree): 0.135688
Internal energy at 0 K (Hartree): -458.955477
Internal energy at 298.15 K (Hartree): -458.947466
Enthalpy at 298.15 K (Hartree): -458.946522
Free energy at 298.15 K (Hartree): -458.988098
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1681.0489203161
Atomization energy at 298.15 K (kcal/mol): -1691.1311074191
Atomization enthalpy at 298.15 K (kcal/mol): -1700.614023427
Atomization free energy at 298.15 K (kcal/mol): -1565.122907656