Molecule SMILES: CC(=O)C1CC(O)C1O
Rotational constants A, B, C (GHz): 2.42958, 1.40918, 1.31406
Dipole moment mu (Debye): 3.009
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1092.3103
Zero-point vibrational energy (Hartree): 0.158261
Internal energy at 0 K (Hartree): -460.1747
Internal energy at 298.15 K (Hartree): -460.165751
Enthalpy at 298.15 K (Hartree): -460.164807
Free energy at 298.15 K (Hartree): -460.208437
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1818.2707059091
Atomization energy at 298.15 K (kcal/mol): -1829.541395058
Atomization enthalpy at 298.15 K (kcal/mol): -1840.210303076
Atomization free energy at 298.15 K (kcal/mol): -1689.6740315211