Molecule SMILES: COC1(C)CC1C#N
Rotational constants A, B, C (GHz): 3.12264, 1.5979, 1.29327
Dipole moment mu (Debye): 5.3178
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 999.3766
Zero-point vibrational energy (Hartree): 0.140266
Internal energy at 0 K (Hartree): -363.856451
Internal energy at 298.15 K (Hartree): -363.847698
Enthalpy at 298.15 K (Hartree): -363.846754
Free energy at 298.15 K (Hartree): -363.889644
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1647.162179298
Atomization energy at 298.15 K (kcal/mol): -1656.778754723
Atomization enthalpy at 298.15 K (kcal/mol): -1666.26229824
Atomization free energy at 298.15 K (kcal/mol): -1534.24067973