Molecule SMILES: CC1CC2=NC=CN12
Rotational constants A, B, C (GHz): 4.83445, 1.84693, 1.43748
Dipole moment mu (Debye): 3.9941
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 868.9411
Zero-point vibrational energy (Hartree): 0.132853
Internal energy at 0 K (Hartree): -342.794216
Internal energy at 298.15 K (Hartree): -342.787452
Enthalpy at 298.15 K (Hartree): -342.786508
Free energy at 298.15 K (Hartree): -342.825408
Heat capacity at 298.15 K (cal/mol K): 25.568
Atomization energy at 0 K (kcal/mol): -1596.180838102
Atomization energy at 298.15 K (kcal/mol): -1606.156976184
Atomization enthalpy at 298.15 K (kcal/mol): -1615.047523696
Atomization free energy at 298.15 K (kcal/mol): -1488.637090664