Molecule SMILES: CC12CC3C(CN13)C=C2
Rotational constants A, B, C (GHz): 2.80619, 1.87406, 1.69573
Dipole moment mu (Debye): 1.2485
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 928.3144
Zero-point vibrational energy (Hartree): 0.173175
Internal energy at 0 K (Hartree): -365.969441
Internal energy at 298.15 K (Hartree): -365.962451
Enthalpy at 298.15 K (Hartree): -365.961507
Free energy at 298.15 K (Hartree): -366.0001
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1950.5496031091
Atomization energy at 298.15 K (kcal/mol): -1963.9393901511
Atomization enthalpy at 298.15 K (kcal/mol): -1975.201294174
Atomization free energy at 298.15 K (kcal/mol): -1813.7959392301