Molecule SMILES: CC(C(O)C#N)C1CO1
Rotational constants A, B, C (GHz): 3.08259, 1.09958, 0.8617
Dipole moment mu (Debye): 5.6616
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1309.6255
Zero-point vibrational energy (Hartree): 0.145908
Internal energy at 0 K (Hartree): -439.069711
Internal energy at 298.15 K (Hartree): -439.060294
Enthalpy at 298.15 K (Hartree): -439.059349
Free energy at 298.15 K (Hartree): -439.104304
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1740.460844927
Atomization energy at 298.15 K (kcal/mol): -1750.54930712
Atomization enthalpy at 298.15 K (kcal/mol): -1760.624591624
Atomization free energy at 298.15 K (kcal/mol): -1619.034715882