Molecule SMILES: CC1(CC(O)CO1)C#N
Rotational constants A, B, C (GHz): 3.05996, 1.24034, 1.14306
Dipole moment mu (Debye): 4.6679
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1130.384
Zero-point vibrational energy (Hartree): 0.14693
Internal energy at 0 K (Hartree): -439.103097
Internal energy at 298.15 K (Hartree): -439.09418
Enthalpy at 298.15 K (Hartree): -439.093236
Free energy at 298.15 K (Hartree): -439.136777
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1761.4108604011
Atomization energy at 298.15 K (kcal/mol): -1771.813077094
Atomization enthalpy at 298.15 K (kcal/mol): -1781.888989107
Atomization free energy at 298.15 K (kcal/mol): -1639.411815639