Molecule SMILES: CC1=NNN=NC1=N
Rotational constants A, B, C (GHz): 3.38653, 2.43174, 1.42771
Dipole moment mu (Debye): 2.6413
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 808.6864
Zero-point vibrational energy (Hartree): 0.096649
Internal energy at 0 K (Hartree): -390.917213
Internal energy at 298.15 K (Hartree): -390.910321
Enthalpy at 298.15 K (Hartree): -390.909377
Free energy at 298.15 K (Hartree): -390.94868
Heat capacity at 298.15 K (cal/mol K): 25.11
Atomization energy at 0 K (kcal/mol): -1227.550048543
Atomization energy at 298.15 K (kcal/mol): -1234.778324714
Atomization enthalpy at 298.15 K (kcal/mol): -1241.889884211
Atomization free energy at 298.15 K (kcal/mol): -1139.310987981