Molecule SMILES: CNC(=O)c1cnno1
Rotational constants A, B, C (GHz): 4.59633, 1.05169, 0.86051
Dipole moment mu (Debye): 3.1365
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1260.9127
Zero-point vibrational energy (Hartree): 0.100565
Internal energy at 0 K (Hartree): -470.01153
Internal energy at 298.15 K (Hartree): -470.003198
Enthalpy at 298.15 K (Hartree): -470.002254
Free energy at 298.15 K (Hartree): -470.045547
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1407.086021024
Atomization energy at 298.15 K (kcal/mol): -1414.299864488
Atomization enthalpy at 298.15 K (kcal/mol): -1422.003792481
Atomization free energy at 298.15 K (kcal/mol): -1311.4241565011