Molecule SMILES: C1C2CC3=NNC=C3N12
Rotational constants A, B, C (GHz): 3.96853, 1.62268, 1.25704
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 960.4199
Zero-point vibrational energy (Hartree): 0.128769
Internal energy at 0 K (Hartree): -396.916825
Internal energy at 298.15 K (Hartree): -396.910489
Enthalpy at 298.15 K (Hartree): -396.909545
Free energy at 298.15 K (Hartree): -396.947299
Heat capacity at 298.15 K (cal/mol K): 26.015
Atomization energy at 0 K (kcal/mol): -1620.666866791
Atomization energy at 298.15 K (kcal/mol): -1630.911578725
Atomization enthalpy at 298.15 K (kcal/mol): -1639.801498728
Atomization free energy at 298.15 K (kcal/mol): -1509.922823453