Molecule SMILES: N=COC1=NNN=C1
Rotational constants A, B, C (GHz): 8.34667, 1.23962, 1.08391
Dipole moment mu (Debye): 2.8862
Isotropic polarizability alpha (Bohr^3): 59.03
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 996.5791
Zero-point vibrational energy (Hartree): 0.085947
Internal energy at 0 K (Hartree): -410.831592
Internal energy at 298.15 K (Hartree): -410.824865
Enthalpy at 298.15 K (Hartree): -410.82392
Free energy at 298.15 K (Hartree): -410.863533
Heat capacity at 298.15 K (cal/mol K): 23.235
Atomization energy at 0 K (kcal/mol): -1186.093038949
Atomization energy at 298.15 K (kcal/mol): -1192.536301361
Atomization enthalpy at 298.15 K (kcal/mol): -1199.054237344
Atomization free energy at 298.15 K (kcal/mol): -1104.888981786