Molecule SMILES: CNc1ccc2n1CC2
Rotational constants A, B, C (GHz): 3.66215, 1.26078, 0.96137
Dipole moment mu (Debye): 1.938
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.1642
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1240.4036
Zero-point vibrational energy (Hartree): 0.161484
Internal energy at 0 K (Hartree): -382.060837
Internal energy at 298.15 K (Hartree): -382.052509
Enthalpy at 298.15 K (Hartree): -382.051565
Free energy at 298.15 K (Hartree): -382.094033
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1859.297244329
Atomization energy at 298.15 K (kcal/mol): -1870.958244076
Atomization enthalpy at 298.15 K (kcal/mol): -1881.627152094
Atomization free energy at 298.15 K (kcal/mol): -1730.5129447501