Molecule SMILES: O=CC1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.67201, 0.97168, 0.90723
Dipole moment mu (Debye): 2.8928
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1273.8041
Zero-point vibrational energy (Hartree): 0.124278
Internal energy at 0 K (Hartree): -437.90531
Internal energy at 298.15 K (Hartree): -437.896885
Enthalpy at 298.15 K (Hartree): -437.895941
Free energy at 298.15 K (Hartree): -437.939993
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1637.6403577321
Atomization energy at 298.15 K (kcal/mol): -1646.574203365
Atomization enthalpy at 298.15 K (kcal/mol): -1655.464123368
Atomization free energy at 298.15 K (kcal/mol): -1529.641666269