Molecule SMILES: CC1(O)C2OC1C21CO1
Rotational constants A, B, C (GHz): 3.27331, 1.51082, 1.1873
Dipole moment mu (Debye): 3.4979
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1041.1533
Zero-point vibrational energy (Hartree): 0.133112
Internal energy at 0 K (Hartree): -458.854812
Internal energy at 298.15 K (Hartree): -458.846694
Enthalpy at 298.15 K (Hartree): -458.84575
Free energy at 298.15 K (Hartree): -458.886886
Heat capacity at 298.15 K (cal/mol K): 31.863
Atomization energy at 0 K (kcal/mol): -1617.8807268311
Atomization energy at 298.15 K (kcal/mol): -1627.8957704711
Atomization enthalpy at 298.15 K (kcal/mol): -1637.3786864791
Atomization free energy at 298.15 K (kcal/mol): -1501.611466748