Molecule SMILES: CCC(NC=O)C(C)=O
Rotational constants A, B, C (GHz): 2.10264, 1.15778, 0.91081
Dipole moment mu (Debye): 2.4948
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1377.3745
Zero-point vibrational energy (Hartree): 0.168266
Internal energy at 0 K (Hartree): -440.340501
Internal energy at 298.15 K (Hartree): -440.329844
Enthalpy at 298.15 K (Hartree): -440.3289
Free energy at 298.15 K (Hartree): -440.377291
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -1910.0413871231
Atomization energy at 298.15 K (kcal/mol): -1921.128843644
Atomization enthalpy at 298.15 K (kcal/mol): -1932.390747667
Atomization free energy at 298.15 K (kcal/mol): -1776.622933579