Molecule SMILES: CN(CCNC=O)C=O
Rotational constants A, B, C (GHz): 3.44916, 0.75248, 0.64593
Dipole moment mu (Debye): 6.1208
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1685.1701
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -456.391154
Internal energy at 298.15 K (Hartree): -456.380761
Enthalpy at 298.15 K (Hartree): -456.379817
Free energy at 298.15 K (Hartree): -456.428422
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -1793.222429156
Atomization energy at 298.15 K (kcal/mol): -1803.5863678
Atomization enthalpy at 298.15 K (kcal/mol): -1814.255275818
Atomization free energy at 298.15 K (kcal/mol): -1666.481298881