Molecule SMILES: CC1CC(C)(C#N)C1C
Rotational constants A, B, C (GHz): 1.9598, 1.42588, 1.33426
Dipole moment mu (Debye): 3.9447
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1182.6022
Zero-point vibrational energy (Hartree): 0.193057
Internal energy at 0 K (Hartree): -367.234818
Internal energy at 298.15 K (Hartree): -367.224826
Enthalpy at 298.15 K (Hartree): -367.223882
Free energy at 298.15 K (Hartree): -367.269071
Heat capacity at 298.15 K (cal/mol K): 37.617
Atomization energy at 0 K (kcal/mol): -2116.7334390881
Atomization energy at 298.15 K (kcal/mol): -2130.0165496001
Atomization enthalpy at 298.15 K (kcal/mol): -2142.464445633
Atomization free energy at 298.15 K (kcal/mol): -1968.8640807831