Molecule SMILES: CC(CO)C(C)CC=O
Rotational constants A, B, C (GHz): 2.82937, 0.7815, 0.64526
Dipole moment mu (Debye): 3.0247
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1743.3371
Zero-point vibrational energy (Hartree): 0.202127
Internal energy at 0 K (Hartree): -425.434785
Internal energy at 298.15 K (Hartree): -425.423411
Enthalpy at 298.15 K (Hartree): -425.422467
Free energy at 298.15 K (Hartree): -425.472524
Heat capacity at 298.15 K (cal/mol K): 40.195
Atomization energy at 0 K (kcal/mol): -2117.466997109
Atomization energy at 298.15 K (kcal/mol): -2130.770815418
Atomization enthalpy at 298.15 K (kcal/mol): -2143.811707456
Atomization free energy at 298.15 K (kcal/mol): -1964.8957138671