Molecule SMILES: OCCC(O)C#CC#N
Rotational constants A, B, C (GHz): 4.17656, 0.56868, 0.51381
Dipole moment mu (Debye): 5.0507
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2006.5738
Zero-point vibrational energy (Hartree): 0.122178
Internal energy at 0 K (Hartree): -437.857223
Internal energy at 298.15 K (Hartree): -437.847125
Enthalpy at 298.15 K (Hartree): -437.846181
Free energy at 298.15 K (Hartree): -437.89338
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1607.465332449
Atomization energy at 298.15 K (kcal/mol): -1615.349355525
Atomization enthalpy at 298.15 K (kcal/mol): -1624.239275528
Atomization free energy at 298.15 K (kcal/mol): -1500.391589252