Molecule SMILES: OC1CC(O)C(C1)C#N
Rotational constants A, B, C (GHz): 2.48891, 1.20591, 0.8709
Dipole moment mu (Debye): 5.2145
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1293.2358
Zero-point vibrational energy (Hartree): 0.147736
Internal energy at 0 K (Hartree): -439.104986
Internal energy at 298.15 K (Hartree): -439.095842
Enthalpy at 298.15 K (Hartree): -439.094898
Free energy at 298.15 K (Hartree): -439.139806
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1762.5962249021
Atomization energy at 298.15 K (kcal/mol): -1772.8559970521
Atomization enthalpy at 298.15 K (kcal/mol): -1782.931909065
Atomization free energy at 298.15 K (kcal/mol): -1641.3125404001