Molecule SMILES: CCC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 2.58619, 1.30246, 1.03801
Dipole moment mu (Debye): 4.146
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2966
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1227.8471
Zero-point vibrational energy (Hartree): 0.171691
Internal energy at 0 K (Hartree): -365.989904
Internal energy at 298.15 K (Hartree): -365.981354
Enthalpy at 298.15 K (Hartree): -365.980409
Free energy at 298.15 K (Hartree): -366.023274
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1963.3903197761
Atomization energy at 298.15 K (kcal/mol): -1975.8011927781
Atomization enthalpy at 298.15 K (kcal/mol): -1987.062469292
Atomization free energy at 298.15 K (kcal/mol): -1828.3378327961