Molecule SMILES: CC(C)CC(O)C=O
Rotational constants A, B, C (GHz): 4.23721, 0.97502, 0.93439
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1325.4837
Zero-point vibrational energy (Hartree): 0.174054
Internal energy at 0 K (Hartree): -386.159311
Internal energy at 298.15 K (Hartree): -386.149581
Enthalpy at 298.15 K (Hartree): -386.148637
Free energy at 298.15 K (Hartree): -386.194272
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1848.7952537051
Atomization energy at 298.15 K (kcal/mol): -1860.4644110691
Atomization enthalpy at 298.15 K (kcal/mol): -1871.726942601
Atomization free energy at 298.15 K (kcal/mol): -1716.9788306381