Molecule SMILES: CC1(O)CC(O)C1CO
Rotational constants A, B, C (GHz): 2.34914, 1.28586, 1.02342
Dipole moment mu (Debye): 3.7849
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1247.1678
Zero-point vibrational energy (Hartree): 0.180515
Internal energy at 0 K (Hartree): -461.344969
Internal energy at 298.15 K (Hartree): -461.334997
Enthalpy at 298.15 K (Hartree): -461.334053
Free energy at 298.15 K (Hartree): -461.379135
Heat capacity at 298.15 K (cal/mol K): 38.175
Atomization energy at 0 K (kcal/mol): -1924.7734159161
Atomization energy at 298.15 K (kcal/mol): -1937.1792688461
Atomization enthalpy at 298.15 K (kcal/mol): -1949.034168874
Atomization free energy at 298.15 K (kcal/mol): -1783.0749811171