Molecule SMILES: CC1=NNN=CC1=N
Rotational constants A, B, C (GHz): 3.37377, 2.3451, 1.39521
Dipole moment mu (Debye): 1.8048
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 836.3972
Zero-point vibrational energy (Hartree): 0.109257
Internal energy at 0 K (Hartree): -374.891074
Internal energy at 298.15 K (Hartree): -374.884171
Enthalpy at 298.15 K (Hartree): -374.883227
Free energy at 298.15 K (Hartree): -374.922115
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1359.751762136
Atomization energy at 298.15 K (kcal/mol): -1367.862315961
Atomization enthalpy at 298.15 K (kcal/mol): -1375.566871463
Atomization free energy at 298.15 K (kcal/mol): -1264.8680087731