Molecule SMILES: CC(=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 3.12635, 1.66831, 1.55618
Dipole moment mu (Debye): 3.4859
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 905.6775
Zero-point vibrational energy (Hartree): 0.128204
Internal energy at 0 K (Hartree): -420.87741
Internal energy at 298.15 K (Hartree): -420.869137
Enthalpy at 298.15 K (Hartree): -420.868192
Free energy at 298.15 K (Hartree): -420.910118
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1535.9092261611
Atomization energy at 298.15 K (kcal/mol): -1544.937825653
Atomization enthalpy at 298.15 K (kcal/mol): -1553.827745656
Atomization free energy at 298.15 K (kcal/mol): -1429.1649251891