Molecule SMILES: CCCC(=O)CNC=O
Rotational constants A, B, C (GHz): 5.58441, 0.57282, 0.52622
Dipole moment mu (Debye): 3.0645
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 2076.2613
Zero-point vibrational energy (Hartree): 0.168335
Internal energy at 0 K (Hartree): -440.340297
Internal energy at 298.15 K (Hartree): -440.329566
Enthalpy at 298.15 K (Hartree): -440.328622
Free energy at 298.15 K (Hartree): -440.379062
Heat capacity at 298.15 K (cal/mol K): 36.216
Atomization energy at 0 K (kcal/mol): -1909.9133752871
Atomization energy at 298.15 K (kcal/mol): -1920.954396142
Atomization enthalpy at 298.15 K (kcal/mol): -1932.216300165
Atomization free energy at 298.15 K (kcal/mol): -1777.734252018