Molecule SMILES: CC1CC(C)(CO1)C#N
Rotational constants A, B, C (GHz): 2.61391, 1.21922, 1.11538
Dipole moment mu (Debye): 3.8139
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1223.0821
Zero-point vibrational energy (Hartree): 0.170468
Internal energy at 0 K (Hartree): -403.180379
Internal energy at 298.15 K (Hartree): -403.17095
Enthalpy at 298.15 K (Hartree): -403.170006
Free energy at 298.15 K (Hartree): -403.215211
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1946.2392437881
Atomization energy at 298.15 K (kcal/mol): -1958.0979088701
Atomization enthalpy at 298.15 K (kcal/mol): -1969.359812893
Atomization free energy at 298.15 K (kcal/mol): -1811.8481512941