Molecule SMILES: OCCC(CC=O)C#N
Rotational constants A, B, C (GHz): 2.82455, 0.76014, 0.62587
Dipole moment mu (Debye): 3.0433
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1713.9021
Zero-point vibrational energy (Hartree): 0.144824
Internal energy at 0 K (Hartree): -439.100227
Internal energy at 298.15 K (Hartree): -439.089772
Enthalpy at 298.15 K (Hartree): -439.088828
Free energy at 298.15 K (Hartree): -439.137361
Heat capacity at 298.15 K (cal/mol K): 35.072
Atomization energy at 0 K (kcal/mol): -1759.6099095711
Atomization energy at 298.15 K (kcal/mol): -1769.0470174221
Atomization enthalpy at 298.15 K (kcal/mol): -1779.122929435
Atomization free energy at 298.15 K (kcal/mol): -1639.778280895