Molecule SMILES: O=CC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.95269, 2.03134, 1.38888
Dipole moment mu (Debye): 3.7986
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 872.3291
Zero-point vibrational energy (Hartree): 0.104818
Internal energy at 0 K (Hartree): -419.628801
Internal energy at 298.15 K (Hartree): -419.621307
Enthalpy at 298.15 K (Hartree): -419.620363
Free energy at 298.15 K (Hartree): -419.661092
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1380.2474610941
Atomization energy at 298.15 K (kcal/mol): -1387.987784609
Atomization enthalpy at 298.15 K (kcal/mol): -1395.692340111
Atomization free energy at 298.15 K (kcal/mol): -1286.612450641