Molecule SMILES: CC1CC2=NC(C)=CN12
Rotational constants A, B, C (GHz): 4.56501, 1.11886, 0.94619
Dipole moment mu (Debye): 3.5911
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1285.7144
Zero-point vibrational energy (Hartree): 0.160206
Internal energy at 0 K (Hartree): -382.090703
Internal energy at 298.15 K (Hartree): -382.082176
Enthalpy at 298.15 K (Hartree): -382.081232
Free energy at 298.15 K (Hartree): -382.124167
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1878.0384281231
Atomization energy at 298.15 K (kcal/mol): -1889.5745535791
Atomization enthalpy at 298.15 K (kcal/mol): -1900.243461597
Atomization free energy at 298.15 K (kcal/mol): -1749.422300956