Molecule SMILES: CC12CCCC1C2C#N
Rotational constants A, B, C (GHz): 2.1923, 1.61538, 1.28932
Dipole moment mu (Debye): 4.3073
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1097.5814
Zero-point vibrational energy (Hartree): 0.172599
Internal energy at 0 K (Hartree): -366.043521
Internal energy at 298.15 K (Hartree): -366.035073
Enthalpy at 298.15 K (Hartree): -366.034129
Free energy at 298.15 K (Hartree): -366.076278
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1997.0354698291
Atomization energy at 298.15 K (kcal/mol): -2009.5103487491
Atomization enthalpy at 298.15 K (kcal/mol): -2020.772252772
Atomization free energy at 298.15 K (kcal/mol): -1861.5983198321