Molecule SMILES: CC(O)(CC1CO1)C#N
Rotational constants A, B, C (GHz): 3.18276, 0.99068, 0.94039
Dipole moment mu (Debye): 5.0783
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1310.8149
Zero-point vibrational energy (Hartree): 0.14517
Internal energy at 0 K (Hartree): -439.072231
Internal energy at 298.15 K (Hartree): -439.062614
Enthalpy at 298.15 K (Hartree): -439.06167
Free energy at 298.15 K (Hartree): -439.107267
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1742.0421676071
Atomization energy at 298.15 K (kcal/mol): -1752.0051280001
Atomization enthalpy at 298.15 K (kcal/mol): -1762.081040013
Atomization free energy at 298.15 K (kcal/mol): -1620.8940250491