Molecule SMILES: CC(CO)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.37898, 1.06633, 0.87909
Dipole moment mu (Debye): 2.8421
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1435.7549
Zero-point vibrational energy (Hartree): 0.203508
Internal energy at 0 K (Hartree): -425.406832
Internal energy at 298.15 K (Hartree): -425.395839
Enthalpy at 298.15 K (Hartree): -425.394895
Free energy at 298.15 K (Hartree): -425.442927
Heat capacity at 298.15 K (cal/mol K): 40.149
Atomization energy at 0 K (kcal/mol): -2099.9262380321
Atomization energy at 298.15 K (kcal/mol): -2113.4691372701
Atomization enthalpy at 298.15 K (kcal/mol): -2126.510029308
Atomization free energy at 298.15 K (kcal/mol): -1946.323329994