Molecule SMILES: N=C1NC(=O)CN1C=O
Rotational constants A, B, C (GHz): 3.62788, 1.24664, 0.93327
Dipole moment mu (Debye): 2.5097
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1146.8952
Zero-point vibrational energy (Hartree): 0.101975
Internal energy at 0 K (Hartree): -470.07599
Internal energy at 298.15 K (Hartree): -470.068165
Enthalpy at 298.15 K (Hartree): -470.067221
Free energy at 298.15 K (Hartree): -470.108957
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1447.535251164
Atomization energy at 298.15 K (kcal/mol): -1455.067241691
Atomization enthalpy at 298.15 K (kcal/mol): -1462.771169684
Atomization free energy at 298.15 K (kcal/mol): -1351.214502191