Molecule SMILES: CC(C=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.62723, 1.16771, 0.84146
Dipole moment mu (Debye): 3.3158
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1326.3867
Zero-point vibrational energy (Hartree): 0.134366
Internal energy at 0 K (Hartree): -455.19005
Internal energy at 298.15 K (Hartree): -455.180566
Enthalpy at 298.15 K (Hartree): -455.179622
Free energy at 298.15 K (Hartree): -455.22502
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1667.370479134
Atomization energy at 298.15 K (kcal/mol): -1676.5277179711
Atomization enthalpy at 298.15 K (kcal/mol): -1686.010633979
Atomization free energy at 298.15 K (kcal/mol): -1552.5582949491