Molecule SMILES: CC1OC(C)(C#N)C1O
Rotational constants A, B, C (GHz): 2.05543, 1.51853, 1.3585
Dipole moment mu (Debye): 2.9864
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1087.5279
Zero-point vibrational energy (Hartree): 0.145196
Internal energy at 0 K (Hartree): -439.086749
Internal energy at 298.15 K (Hartree): -439.077203
Enthalpy at 298.15 K (Hartree): -439.076259
Free energy at 298.15 K (Hartree): -439.120832
Heat capacity at 298.15 K (cal/mol K): 34.925
Atomization energy at 0 K (kcal/mol): -1751.1523432691
Atomization energy at 298.15 K (kcal/mol): -1761.1598568011
Atomization enthalpy at 298.15 K (kcal/mol): -1771.235768814
Atomization free energy at 298.15 K (kcal/mol): -1629.406184634