Molecule SMILES: CC12N=CN3C=NC1C23
Rotational constants A, B, C (GHz): 3.33384, 1.99086, 1.59039
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 856.2617
Zero-point vibrational energy (Hartree): 0.126323
Internal energy at 0 K (Hartree): -396.903725
Internal energy at 298.15 K (Hartree): -396.897157
Enthalpy at 298.15 K (Hartree): -396.896212
Free energy at 298.15 K (Hartree): -396.934248
Heat capacity at 298.15 K (cal/mol K): 26.712
Atomization energy at 0 K (kcal/mol): -1612.446498891
Atomization energy at 298.15 K (kcal/mol): -1622.545628737
Atomization enthalpy at 298.15 K (kcal/mol): -1631.434921231
Atomization free energy at 298.15 K (kcal/mol): -1501.733203494