Molecule SMILES: CC(=NO)CC(=O)C
Rotational constants A, B, C (GHz): 3.55585, 1.24737, 1.05549
Dipole moment mu (Debye): 2.0226
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1137.3816
Zero-point vibrational energy (Hartree): 0.138424
Internal energy at 0 K (Hartree): -400.98659
Internal energy at 298.15 K (Hartree): -400.976999
Enthalpy at 298.15 K (Hartree): -400.976055
Free energy at 298.15 K (Hartree): -401.021999
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1592.1497202861
Atomization energy at 298.15 K (kcal/mol): -1601.23981566
Atomization enthalpy at 298.15 K (kcal/mol): -1610.723359177
Atomization free energy at 298.15 K (kcal/mol): -1480.36275699