Molecule SMILES: CC12CC(CC1)C2C#N
Rotational constants A, B, C (GHz): 2.33276, 1.63929, 1.33708
Dipole moment mu (Debye): 4.0674
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1062.1206
Zero-point vibrational energy (Hartree): 0.173082
Internal energy at 0 K (Hartree): -366.033996
Internal energy at 298.15 K (Hartree): -366.026004
Enthalpy at 298.15 K (Hartree): -366.02506
Free energy at 298.15 K (Hartree): -366.066138
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1991.0584466041
Atomization energy at 298.15 K (kcal/mol): -2003.8194696281
Atomization enthalpy at 298.15 K (kcal/mol): -2015.081373651
Atomization free energy at 298.15 K (kcal/mol): -1855.2353785721