Molecule SMILES: OCC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.19265, 1.19568, 0.87708
Dipole moment mu (Debye): 3.9886
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1320.9709
Zero-point vibrational energy (Hartree): 0.146389
Internal energy at 0 K (Hartree): -439.067103
Internal energy at 298.15 K (Hartree): -439.057528
Enthalpy at 298.15 K (Hartree): -439.056583
Free energy at 298.15 K (Hartree): -439.10225
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1738.824301455
Atomization energy at 298.15 K (kcal/mol): -1748.8136172261
Atomization enthalpy at 298.15 K (kcal/mol): -1758.88890173
Atomization free energy at 298.15 K (kcal/mol): -1617.7458123961