Molecule SMILES: CC1(O)CC(O)C1(C)C
Rotational constants A, B, C (GHz): 1.92906, 1.58753, 1.36799
Dipole moment mu (Debye): 1.9166
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1139.4549
Zero-point vibrational energy (Hartree): 0.202498
Internal energy at 0 K (Hartree): -425.422928
Internal energy at 298.15 K (Hartree): -425.412447
Enthalpy at 298.15 K (Hartree): -425.411503
Free energy at 298.15 K (Hartree): -425.456858
Heat capacity at 298.15 K (cal/mol K): 41.019
Atomization energy at 0 K (kcal/mol): -2110.0266228961
Atomization energy at 298.15 K (kcal/mol): -2123.8908067421
Atomization enthalpy at 298.15 K (kcal/mol): -2136.93169878
Atomization free energy at 298.15 K (kcal/mol): -1955.0651578731