Molecule SMILES: C1C2CC3=NC=NN3C12
Rotational constants A, B, C (GHz): 3.94884, 1.68516, 1.30541
Dipole moment mu (Debye): 3.7231
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 939.6529
Zero-point vibrational energy (Hartree): 0.129132
Internal energy at 0 K (Hartree): -396.94775
Internal energy at 298.15 K (Hartree): -396.941595
Enthalpy at 298.15 K (Hartree): -396.940651
Free energy at 298.15 K (Hartree): -396.978252
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1640.072582616
Atomization energy at 298.15 K (kcal/mol): -1650.4308736791
Atomization enthalpy at 298.15 K (kcal/mol): -1659.320793682
Atomization free energy at 298.15 K (kcal/mol): -1529.34610953