Molecule SMILES: CC1CC2=CC(N)=CN12
Rotational constants A, B, C (GHz): 4.01149, 1.16966, 0.98757
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1236.7476
Zero-point vibrational energy (Hartree): 0.16089
Internal energy at 0 K (Hartree): -382.072252
Internal energy at 298.15 K (Hartree): -382.063754
Enthalpy at 298.15 K (Hartree): -382.062809
Free energy at 298.15 K (Hartree): -382.105444
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1866.4602595641
Atomization energy at 298.15 K (kcal/mol): -1878.0145827811
Atomization enthalpy at 298.15 K (kcal/mol): -1888.68286329
Atomization free energy at 298.15 K (kcal/mol): -1737.6734499491