Molecule SMILES: CC1CC(O)(CO1)C#N
Rotational constants A, B, C (GHz): 3.4307, 1.11956, 1.07861
Dipole moment mu (Debye): 2.3827
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1186.9979
Zero-point vibrational energy (Hartree): 0.146895
Internal energy at 0 K (Hartree): -439.102998
Internal energy at 298.15 K (Hartree): -439.094005
Enthalpy at 298.15 K (Hartree): -439.093061
Free energy at 298.15 K (Hartree): -439.137122
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1761.3487370101
Atomization energy at 298.15 K (kcal/mol): -1771.703263019
Atomization enthalpy at 298.15 K (kcal/mol): -1781.779175032
Atomization free energy at 298.15 K (kcal/mol): -1639.628306244