Molecule SMILES: CC(=O)CC(O)C1CC1
Rotational constants A, B, C (GHz): 3.3847, 0.8551, 0.7632
Dipole moment mu (Debye): 3.7068
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1560.901
Zero-point vibrational energy (Hartree): 0.179629
Internal energy at 0 K (Hartree): -424.232321
Internal energy at 298.15 K (Hartree): -424.221895
Enthalpy at 298.15 K (Hartree): -424.220951
Free energy at 298.15 K (Hartree): -424.268861
Heat capacity at 298.15 K (cal/mol K): 37.354
Atomization energy at 0 K (kcal/mol): -1990.7616348471
Atomization energy at 298.15 K (kcal/mol): -2002.8832262
Atomization enthalpy at 298.15 K (kcal/mol): -2014.738126228
Atomization free energy at 298.15 K (kcal/mol): -1850.8089300861