Molecule SMILES: OC1C(=O)OC11CCC1
Rotational constants A, B, C (GHz): 3.16854, 1.32025, 1.10327
Dipole moment mu (Debye): 3.0106
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1114.7137
Zero-point vibrational energy (Hartree): 0.135072
Internal energy at 0 K (Hartree): -458.974432
Internal energy at 298.15 K (Hartree): -458.965978
Enthalpy at 298.15 K (Hartree): -458.965034
Free energy at 298.15 K (Hartree): -459.008101
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1692.943353411
Atomization energy at 298.15 K (kcal/mol): -1702.7475540271
Atomization enthalpy at 298.15 K (kcal/mol): -1712.230470035
Atomization free energy at 298.15 K (kcal/mol): -1577.6749701831