Molecule SMILES: C1N2CC=C3CC=CC123
Rotational constants A, B, C (GHz): 3.21608, 1.79212, 1.3268
Dipole moment mu (Debye): 1.5808
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 974.9213
Zero-point vibrational energy (Hartree): 0.150289
Internal energy at 0 K (Hartree): -364.796957
Internal energy at 298.15 K (Hartree): -364.790286
Enthalpy at 298.15 K (Hartree): -364.789342
Free energy at 298.15 K (Hartree): -364.827584
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1842.656960667
Atomization energy at 298.15 K (kcal/mol): -1854.469817592
Atomization enthalpy at 298.15 K (kcal/mol): -1864.545729605
Atomization free energy at 298.15 K (kcal/mol): -1719.254178272