Molecule SMILES: CNC(C(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 1.72968, 1.54916, 0.99769
Dipole moment mu (Debye): 2.1396
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1266.1349
Zero-point vibrational energy (Hartree): 0.15728
Internal energy at 0 K (Hartree): -456.393471
Internal energy at 298.15 K (Hartree): -456.383058
Enthalpy at 298.15 K (Hartree): -456.382114
Free energy at 298.15 K (Hartree): -456.429781
Heat capacity at 298.15 K (cal/mol K): 36.758
Atomization energy at 0 K (kcal/mol): -1794.676367509
Atomization energy at 298.15 K (kcal/mol): -1805.027755973
Atomization enthalpy at 298.15 K (kcal/mol): -1815.696663991
Atomization free energy at 298.15 K (kcal/mol): -1667.334083612