Molecule SMILES: OCC1CC1C(O)C#N
Rotational constants A, B, C (GHz): 3.58589, 0.8563, 0.74803
Dipole moment mu (Debye): 3.4606
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1482.7168
Zero-point vibrational energy (Hartree): 0.146019
Internal energy at 0 K (Hartree): -439.065239
Internal energy at 298.15 K (Hartree): -439.055338
Enthalpy at 298.15 K (Hartree): -439.054394
Free energy at 298.15 K (Hartree): -439.10088
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -1737.6546246791
Atomization energy at 298.15 K (kcal/mol): -1747.439372516
Atomization enthalpy at 298.15 K (kcal/mol): -1757.515284529
Atomization free energy at 298.15 K (kcal/mol): -1616.886125066