Molecule SMILES: CC1NC1C(=O)C(C)=O
Rotational constants A, B, C (GHz): 2.4586, 1.24831, 1.09004
Dipole moment mu (Debye): 2.9983
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1216.9151
Zero-point vibrational energy (Hartree): 0.144569
Internal energy at 0 K (Hartree): -439.087295
Internal energy at 298.15 K (Hartree): -439.077422
Enthalpy at 298.15 K (Hartree): -439.076478
Free energy at 298.15 K (Hartree): -439.123175
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1751.494963183
Atomization energy at 298.15 K (kcal/mol): -1761.2972812721
Atomization enthalpy at 298.15 K (kcal/mol): -1771.373193285
Atomization free energy at 298.15 K (kcal/mol): -1630.876438221