Molecule SMILES: CC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 3.43041, 2.30436, 2.1097
Dipole moment mu (Debye): 0.9839
Isotropic polarizability alpha (Bohr^3): 53.19
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 707.3996
Zero-point vibrational energy (Hartree): 0.122297
Internal energy at 0 K (Hartree): -382.757521
Internal energy at 298.15 K (Hartree): -382.749529
Enthalpy at 298.15 K (Hartree): -382.748585
Free energy at 298.15 K (Hartree): -382.788967
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1364.525850608
Atomization energy at 298.15 K (kcal/mol): -1372.841599876
Atomization enthalpy at 298.15 K (kcal/mol): -1381.139778892
Atomization free energy at 298.15 K (kcal/mol): -1266.116751683