Molecule SMILES: CN=C1N=NOC=C1N
Rotational constants A, B, C (GHz): 2.57679, 1.61836, 1.00103
Dipole moment mu (Debye): 3.1777
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.143
Electronic spatial extent r2 (Bohr^2): 1122.6939
Zero-point vibrational energy (Hartree): 0.111453
Internal energy at 0 K (Hartree): -450.072197
Internal energy at 298.15 K (Hartree): -450.063782
Enthalpy at 298.15 K (Hartree): -450.062838
Free energy at 298.15 K (Hartree): -450.105314
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1432.884171032
Atomization energy at 298.15 K (kcal/mol): -1440.934483993
Atomization enthalpy at 298.15 K (kcal/mol): -1449.231407991
Atomization free energy at 298.15 K (kcal/mol): -1329.919984276