Molecule SMILES: CC1C=CN2C=CC=C12
Rotational constants A, B, C (GHz): 3.22679, 1.63938, 1.15471
Dipole moment mu (Debye): 1.4912
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1061.5303
Zero-point vibrational energy (Hartree): 0.150295
Internal energy at 0 K (Hartree): -364.859722
Internal energy at 298.15 K (Hartree): -364.852421
Enthalpy at 298.15 K (Hartree): -364.851477
Free energy at 298.15 K (Hartree): -364.891258
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1882.042563052
Atomization energy at 298.15 K (kcal/mol): -1893.460089307
Atomization enthalpy at 298.15 K (kcal/mol): -1903.53600132
Atomization free energy at 298.15 K (kcal/mol): -1759.210186338