Molecule SMILES: CC1N2C3C=CC2C13C
Rotational constants A, B, C (GHz): 2.8625, 1.65927, 1.38758
Dipole moment mu (Debye): 1.8364
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1028.1885
Zero-point vibrational energy (Hartree): 0.171254
Internal energy at 0 K (Hartree): -365.941264
Internal energy at 298.15 K (Hartree): -365.933342
Enthalpy at 298.15 K (Hartree): -365.932398
Free energy at 298.15 K (Hartree): -365.973059
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1932.868282016
Atomization energy at 298.15 K (kcal/mol): -1945.67323067
Atomization enthalpy at 298.15 K (kcal/mol): -1956.935134693
Atomization free energy at 298.15 K (kcal/mol): -1796.827468361