Molecule SMILES: CC1C=CC=CC2NC12
Rotational constants A, B, C (GHz): 2.50908, 1.67671, 1.16284
Dipole moment mu (Debye): 1.5837
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1113.8226
Zero-point vibrational energy (Hartree): 0.173143
Internal energy at 0 K (Hartree): -365.996907
Internal energy at 298.15 K (Hartree): -365.98887
Enthalpy at 298.15 K (Hartree): -365.987926
Free energy at 298.15 K (Hartree): -366.029765
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1967.7847653031
Atomization energy at 298.15 K (kcal/mol): -1980.5175504221
Atomization enthalpy at 298.15 K (kcal/mol): -1991.779454445
Atomization free energy at 298.15 K (kcal/mol): -1832.4109937151