Molecule SMILES: CC1OC1(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.2757, 1.33947, 1.03882
Dipole moment mu (Debye): 4.1508
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1213.7097
Zero-point vibrational energy (Hartree): 0.144366
Internal energy at 0 K (Hartree): -439.077859
Internal energy at 298.15 K (Hartree): -439.067822
Enthalpy at 298.15 K (Hartree): -439.066878
Free energy at 298.15 K (Hartree): -439.112855
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1745.5737882591
Atomization energy at 298.15 K (kcal/mol): -1755.273194872
Atomization enthalpy at 298.15 K (kcal/mol): -1765.349106885
Atomization free energy at 298.15 K (kcal/mol): -1624.4005453411