Molecule SMILES: OC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 4.86571, 1.06141, 0.96056
Dipole moment mu (Debye): 3.8226
Isotropic polarizability alpha (Bohr^3): 62.12
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1173.6666
Zero-point vibrational energy (Hartree): 0.117569
Internal energy at 0 K (Hartree): -399.778459
Internal energy at 298.15 K (Hartree): -399.770195
Enthalpy at 298.15 K (Hartree): -399.769251
Free energy at 298.15 K (Hartree): -399.811932
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1461.8882645211
Atomization energy at 298.15 K (kcal/mol): -1470.0339588501
Atomization enthalpy at 298.15 K (kcal/mol): -1478.331510357
Atomization free energy at 298.15 K (kcal/mol): -1362.257405573