Molecule SMILES: O=C1C2CCC1OCO2
Rotational constants A, B, C (GHz): 2.27104, 1.83056, 1.78886
Dipole moment mu (Debye): 3.4118
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 902.2713
Zero-point vibrational energy (Hartree): 0.138539
Internal energy at 0 K (Hartree): -458.97381
Internal energy at 298.15 K (Hartree): -458.96689
Enthalpy at 298.15 K (Hartree): -458.965946
Free energy at 298.15 K (Hartree): -459.004986
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1692.5530428131
Atomization energy at 298.15 K (kcal/mol): -1703.3198422351
Atomization enthalpy at 298.15 K (kcal/mol): -1712.802758243
Atomization free energy at 298.15 K (kcal/mol): -1575.720279648