Molecule SMILES: CC1(C)CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.87291, 1.37828, 1.14731
Dipole moment mu (Debye): 4.1801
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1140.6494
Zero-point vibrational energy (Hartree): 0.170754
Internal energy at 0 K (Hartree): -366.007774
Internal energy at 298.15 K (Hartree): -365.999044
Enthalpy at 298.15 K (Hartree): -365.9981
Free energy at 298.15 K (Hartree): -366.040584
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1974.603905606
Atomization energy at 298.15 K (kcal/mol): -1986.9018269881
Atomization enthalpy at 298.15 K (kcal/mol): -1998.163731011
Atomization free energy at 298.15 K (kcal/mol): -1839.2000135861