Molecule SMILES: N=C1N=CN=CNC1=O
Rotational constants A, B, C (GHz): 2.59958, 1.86425, 1.23575
Dipole moment mu (Debye): 3.9264
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 950.0678
Zero-point vibrational energy (Hartree): 0.091824
Internal energy at 0 K (Hartree): -448.962811
Internal energy at 298.15 K (Hartree): -448.955708
Enthalpy at 298.15 K (Hartree): -448.954764
Free energy at 298.15 K (Hartree): -448.994738
Heat capacity at 298.15 K (cal/mol K): 26.071
Atomization energy at 0 K (kcal/mol): -1364.586091472
Atomization energy at 298.15 K (kcal/mol): -1371.682590753
Atomization enthalpy at 298.15 K (kcal/mol): -1378.793522741
Atomization free energy at 298.15 K (kcal/mol): -1274.246130778