Molecule SMILES: OCCC12CCC1C2O
Rotational constants A, B, C (GHz): 3.08562, 0.93637, 0.84984
Dipole moment mu (Debye): 1.8742
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1438.4041
Zero-point vibrational energy (Hartree): 0.181764
Internal energy at 0 K (Hartree): -424.186215
Internal energy at 298.15 K (Hartree): -424.176635
Enthalpy at 298.15 K (Hartree): -424.175691
Free energy at 298.15 K (Hartree): -424.220927
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1961.8297048931
Atomization energy at 298.15 K (kcal/mol): -1974.4821688601
Atomization enthalpy at 298.15 K (kcal/mol): -1986.337068888
Atomization free energy at 298.15 K (kcal/mol): -1820.72991368