Molecule SMILES: CC1N2CC2C11CN1
Rotational constants A, B, C (GHz): 3.12389, 2.13042, 1.61009
Dipole moment mu (Debye): 2.0919
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 861.7236
Zero-point vibrational energy (Hartree): 0.154619
Internal energy at 0 K (Hartree): -343.907065
Internal energy at 298.15 K (Hartree): -343.899771
Enthalpy at 298.15 K (Hartree): -343.898826
Free energy at 298.15 K (Hartree): -343.938202
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1666.651981329
Atomization energy at 298.15 K (kcal/mol): -1678.072645129
Atomization enthalpy at 298.15 K (kcal/mol): -1688.148557142
Atomization free energy at 298.15 K (kcal/mol): -1545.702759124