Molecule SMILES: CC1=NC(=N)N=CC=N1
Rotational constants A, B, C (GHz): 2.6827, 1.72219, 1.21927
Dipole moment mu (Debye): 4.1611
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 1016.6133
Zero-point vibrational energy (Hartree): 0.113385
Internal energy at 0 K (Hartree): -412.996552
Internal energy at 298.15 K (Hartree): -412.988878
Enthalpy at 298.15 K (Hartree): -412.987934
Free energy at 298.15 K (Hartree): -413.028733
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1522.09210549
Atomization energy at 298.15 K (kcal/mol): -1530.608030129
Atomization enthalpy at 298.15 K (kcal/mol): -1538.904954127
Atomization free energy at 298.15 K (kcal/mol): -1418.796593982