Molecule SMILES: O=C1OCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.47322, 1.08854, 0.89266
Dipole moment mu (Debye): 6.0257
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.3085
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1222.6672
Zero-point vibrational energy (Hartree): 0.101728
Internal energy at 0 K (Hartree): -473.883656
Internal energy at 298.15 K (Hartree): -473.875843
Enthalpy at 298.15 K (Hartree): -473.874899
Free energy at 298.15 K (Hartree): -473.917334
Heat capacity at 298.15 K (cal/mol K): 27.223
Atomization energy at 0 K (kcal/mol): -1487.7190449971
Atomization energy at 298.15 K (kcal/mol): -1495.2591931411
Atomization enthalpy at 298.15 K (kcal/mol): -1502.963121134
Atomization free energy at 298.15 K (kcal/mol): -1392.2046450891