Molecule SMILES: CC(CO)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.33193, 1.29594, 1.04774
Dipole moment mu (Debye): 1.8931
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1196.7502
Zero-point vibrational energy (Hartree): 0.145892
Internal energy at 0 K (Hartree): -439.069142
Internal energy at 298.15 K (Hartree): -439.059584
Enthalpy at 298.15 K (Hartree): -439.05864
Free energy at 298.15 K (Hartree): -439.103582
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1740.103792306
Atomization energy at 298.15 K (kcal/mol): -1750.10377573
Atomization enthalpy at 298.15 K (kcal/mol): -1760.179687743
Atomization free energy at 298.15 K (kcal/mol): -1618.581654384