Molecule SMILES: CC1CC2C(C#N)C12C
Rotational constants A, B, C (GHz): 2.0999, 1.52397, 1.3071
Dipole moment mu (Debye): 4.3582
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1122.5956
Zero-point vibrational energy (Hartree): 0.170698
Internal energy at 0 K (Hartree): -366.011997
Internal energy at 298.15 K (Hartree): -366.002975
Enthalpy at 298.15 K (Hartree): -366.002031
Free energy at 298.15 K (Hartree): -366.045227
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1977.2538761131
Atomization energy at 298.15 K (kcal/mol): -1989.3685648671
Atomization enthalpy at 298.15 K (kcal/mol): -2000.63046889
Atomization free energy at 298.15 K (kcal/mol): -1842.1135378731