Molecule SMILES: OC1C2C3C(O)C1C23O
Rotational constants A, B, C (GHz): 2.84148, 1.5834, 1.25885
Dipole moment mu (Debye): 3.5129
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1003.4283
Zero-point vibrational energy (Hartree): 0.136247
Internal energy at 0 K (Hartree): -458.899908
Internal energy at 298.15 K (Hartree): -458.892281
Enthalpy at 298.15 K (Hartree): -458.891337
Free energy at 298.15 K (Hartree): -458.931441
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1646.1788726951
Atomization energy at 298.15 K (kcal/mol): -1656.502023254
Atomization enthalpy at 298.15 K (kcal/mol): -1665.984939262
Atomization free energy at 298.15 K (kcal/mol): -1529.570130243