Molecule SMILES: C1C(=O)NC(=O)NC=N1
Rotational constants A, B, C (GHz): 2.42545, 1.76322, 1.07048
Dipole moment mu (Debye): 2.8854
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1037.5488
Zero-point vibrational energy (Hartree): 0.103973
Internal energy at 0 K (Hartree): -470.0826
Internal energy at 298.15 K (Hartree): -470.075296
Enthalpy at 298.15 K (Hartree): -470.074352
Free energy at 298.15 K (Hartree): -470.114792
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1451.683085654
Atomization energy at 298.15 K (kcal/mol): -1459.54200837
Atomization enthalpy at 298.15 K (kcal/mol): -1467.245936363
Atomization free energy at 298.15 K (kcal/mol): -1354.876017206