Molecule SMILES: CC1CC(O)C1(O)C#N
Rotational constants A, B, C (GHz): 1.84513, 1.65354, 1.15559
Dipole moment mu (Debye): 3.5636
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1139.1158
Zero-point vibrational energy (Hartree): 0.145906
Internal energy at 0 K (Hartree): -439.087521
Internal energy at 298.15 K (Hartree): -439.077988
Enthalpy at 298.15 K (Hartree): -439.077043
Free energy at 298.15 K (Hartree): -439.121673
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1751.6367802171
Atomization energy at 298.15 K (kcal/mol): -1761.652451366
Atomization enthalpy at 298.15 K (kcal/mol): -1771.7277358701
Atomization free energy at 298.15 K (kcal/mol): -1629.933919703