Molecule SMILES: CC1OC(CC#N)C1=O
Rotational constants A, B, C (GHz): 3.17232, 0.99764, 0.84254
Dipole moment mu (Debye): 3.5383
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1346.2166
Zero-point vibrational energy (Hartree): 0.122056
Internal energy at 0 K (Hartree): -437.899214
Internal energy at 298.15 K (Hartree): -437.890142
Enthalpy at 298.15 K (Hartree): -437.889198
Free energy at 298.15 K (Hartree): -437.934209
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1633.815062868
Atomization energy at 298.15 K (kcal/mol): -1642.3429101781
Atomization enthalpy at 298.15 K (kcal/mol): -1651.232830181
Atomization free energy at 298.15 K (kcal/mol): -1526.0121542131