Molecule SMILES: CC1CCC2=CC=CN12
Rotational constants A, B, C (GHz): 2.85286, 1.67277, 1.10788
Dipole moment mu (Debye): 2.2479
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1116.3607
Zero-point vibrational energy (Hartree): 0.174291
Internal energy at 0 K (Hartree): -366.07046
Internal energy at 298.15 K (Hartree): -366.062757
Enthalpy at 298.15 K (Hartree): -366.061812
Free energy at 298.15 K (Hartree): -366.102491
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -2013.9399347801
Atomization energy at 298.15 K (kcal/mol): -2026.8823079051
Atomization enthalpy at 298.15 K (kcal/mol): -2038.143584419
Atomization free energy at 298.15 K (kcal/mol): -1878.0472132491