Molecule SMILES: CC1(O)CC(O)C1O
Rotational constants A, B, C (GHz): 2.84704, 1.82654, 1.59687
Dipole moment mu (Debye): 3.4951
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 896.1389
Zero-point vibrational energy (Hartree): 0.15143
Internal energy at 0 K (Hartree): -422.062015
Internal energy at 298.15 K (Hartree): -422.053163
Enthalpy at 298.15 K (Hartree): -422.052219
Free energy at 298.15 K (Hartree): -422.094503
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1651.407905192
Atomization energy at 298.15 K (kcal/mol): -1661.8502824611
Atomization enthalpy at 298.15 K (kcal/mol): -1671.926821983
Atomization free energy at 298.15 K (kcal/mol): -1531.154590468