Molecule SMILES: CC1CN2C1=CC=C2C
Rotational constants A, B, C (GHz): 3.34683, 1.29609, 1.00147
Dipole moment mu (Debye): 1.9824
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1242.3482
Zero-point vibrational energy (Hartree): 0.171823
Internal energy at 0 K (Hartree): -366.028329
Internal energy at 298.15 K (Hartree): -366.019543
Enthalpy at 298.15 K (Hartree): -366.018598
Free energy at 298.15 K (Hartree): -366.062153
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1987.502353101
Atomization energy at 298.15 K (kcal/mol): -1999.7651339791
Atomization enthalpy at 298.15 K (kcal/mol): -2011.026410493
Atomization free energy at 298.15 K (kcal/mol): -1852.734755207