Molecule SMILES: CC1(O)C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.11791, 1.44699, 1.20544
Dipole moment mu (Debye): 4.7209
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1129.2257
Zero-point vibrational energy (Hartree): 0.144153
Internal energy at 0 K (Hartree): -439.081895
Internal energy at 298.15 K (Hartree): -439.07172
Enthalpy at 298.15 K (Hartree): -439.070776
Free energy at 298.15 K (Hartree): -439.116164
Heat capacity at 298.15 K (cal/mol K): 37.274
Atomization energy at 0 K (kcal/mol): -1748.106414583
Atomization energy at 298.15 K (kcal/mol): -1757.719224954
Atomization enthalpy at 298.15 K (kcal/mol): -1767.795136967
Atomization free energy at 298.15 K (kcal/mol): -1626.4769726221