Molecule SMILES: CC12CC1C1=CN=NN21
Rotational constants A, B, C (GHz): 3.79059, 1.55393, 1.272
Dipole moment mu (Debye): 5.3147
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 986.1806
Zero-point vibrational energy (Hartree): 0.125732
Internal energy at 0 K (Hartree): -396.862855
Internal energy at 298.15 K (Hartree): -396.855803
Enthalpy at 298.15 K (Hartree): -396.854858
Free energy at 298.15 K (Hartree): -396.894234
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1586.8002060611
Atomization energy at 298.15 K (kcal/mol): -1596.5956215511
Atomization enthalpy at 298.15 K (kcal/mol): -1605.484914045
Atomization free energy at 298.15 K (kcal/mol): -1476.6240583681