Molecule SMILES: OCCC1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.29745, 1.03281, 0.80893
Dipole moment mu (Debye): 4.4125
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1418.1736
Zero-point vibrational energy (Hartree): 0.145623
Internal energy at 0 K (Hartree): -439.076194
Internal energy at 298.15 K (Hartree): -439.06637
Enthalpy at 298.15 K (Hartree): -439.065426
Free energy at 298.15 K (Hartree): -439.111344
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1744.5289857741
Atomization energy at 298.15 K (kcal/mol): -1754.362051804
Atomization enthalpy at 298.15 K (kcal/mol): -1764.437963817
Atomization free energy at 298.15 K (kcal/mol): -1623.452379242