Molecule SMILES: CC1CC(O)C11CN1C
Rotational constants A, B, C (GHz): 2.02441, 1.53698, 1.07138
Dipole moment mu (Debye): 2.6083
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1236.2366
Zero-point vibrational energy (Hartree): 0.19271
Internal energy at 0 K (Hartree): -404.307131
Internal energy at 298.15 K (Hartree): -404.297415
Enthalpy at 298.15 K (Hartree): -404.296471
Free energy at 298.15 K (Hartree): -404.34122
Heat capacity at 298.15 K (cal/mol K): 37.002
Atomization energy at 0 K (kcal/mol): -2025.4346446421
Atomization energy at 298.15 K (kcal/mol): -2038.890320129
Atomization enthalpy at 298.15 K (kcal/mol): -2051.338216162
Atomization free energy at 298.15 K (kcal/mol): -1877.2063511891