Molecule SMILES: CC1CC2=C(N)C=CN12
Rotational constants A, B, C (GHz): 3.59085, 1.26925, 0.98473
Dipole moment mu (Debye): 2.2384
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1222.5061
Zero-point vibrational energy (Hartree): 0.160919
Internal energy at 0 K (Hartree): -382.071485
Internal energy at 298.15 K (Hartree): -382.062957
Enthalpy at 298.15 K (Hartree): -382.062013
Free energy at 298.15 K (Hartree): -382.104692
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1865.978960161
Atomization energy at 298.15 K (kcal/mol): -1877.514458108
Atomization enthalpy at 298.15 K (kcal/mol): -1888.183366126
Atomization free energy at 298.15 K (kcal/mol): -1737.2015631811