Molecule SMILES: CC(O)C1OCC1C#N
Rotational constants A, B, C (GHz): 2.1114, 1.56849, 1.00174
Dipole moment mu (Debye): 2.595
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1186.0933
Zero-point vibrational energy (Hartree): 0.146562
Internal energy at 0 K (Hartree): -439.078491
Internal energy at 298.15 K (Hartree): -439.069209
Enthalpy at 298.15 K (Hartree): -439.068265
Free energy at 298.15 K (Hartree): -439.112982
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1745.9703739471
Atomization energy at 298.15 K (kcal/mol): -1756.143549855
Atomization enthalpy at 298.15 K (kcal/mol): -1766.219461868
Atomization free energy at 298.15 K (kcal/mol): -1624.480238984