Molecule SMILES: N=C1NCC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.34686, 1.83506, 1.03886
Dipole moment mu (Debye): 5.413
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1055.8957
Zero-point vibrational energy (Hartree): 0.101839
Internal energy at 0 K (Hartree): -470.070071
Internal energy at 298.15 K (Hartree): -470.06222
Enthalpy at 298.15 K (Hartree): -470.061275
Free energy at 298.15 K (Hartree): -470.102825
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1443.821025393
Atomization energy at 298.15 K (kcal/mol): -1451.336700686
Atomization enthalpy at 298.15 K (kcal/mol): -1459.04000117
Atomization free energy at 298.15 K (kcal/mol): -1347.366617003