Molecule SMILES: OCC(O)CC#CC#N
Rotational constants A, B, C (GHz): 4.48963, 0.58817, 0.54159
Dipole moment mu (Debye): 5.6765
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1923.4322
Zero-point vibrational energy (Hartree): 0.122307
Internal energy at 0 K (Hartree): -437.862649
Internal energy at 298.15 K (Hartree): -437.852725
Enthalpy at 298.15 K (Hartree): -437.851781
Free energy at 298.15 K (Hartree): -437.898476
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1610.870196283
Atomization energy at 298.15 K (kcal/mol): -1618.8634059251
Atomization enthalpy at 298.15 K (kcal/mol): -1627.753325928
Atomization free energy at 298.15 K (kcal/mol): -1503.589375116