Molecule SMILES: OCC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.0975, 1.24565, 0.96124
Dipole moment mu (Debye): 3.0847
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1240.1926
Zero-point vibrational energy (Hartree): 0.122778
Internal energy at 0 K (Hartree): -437.884724
Internal energy at 298.15 K (Hartree): -437.875535
Enthalpy at 298.15 K (Hartree): -437.874591
Free energy at 298.15 K (Hartree): -437.919591
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1624.7224574581
Atomization energy at 298.15 K (kcal/mol): -1633.176886215
Atomization enthalpy at 298.15 K (kcal/mol): -1642.066806218
Atomization free energy at 298.15 K (kcal/mol): -1516.839227651