Molecule SMILES: CC(=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.80055, 2.00675, 1.42711
Dipole moment mu (Debye): 3.4763
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 901.2146
Zero-point vibrational energy (Hartree): 0.127371
Internal energy at 0 K (Hartree): -420.878206
Internal energy at 298.15 K (Hartree): -420.869777
Enthalpy at 298.15 K (Hartree): -420.868833
Free energy at 298.15 K (Hartree): -420.910774
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1536.408723325
Atomization energy at 298.15 K (kcal/mol): -1545.339431413
Atomization enthalpy at 298.15 K (kcal/mol): -1554.229978925
Atomization free energy at 298.15 K (kcal/mol): -1429.576571093