Molecule SMILES: CCCC(OC)C#C
Rotational constants A, B, C (GHz): 3.05127, 1.1503, 0.87624
Dipole moment mu (Debye): 0.8181
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1361.7114
Zero-point vibrational energy (Hartree): 0.173847
Internal energy at 0 K (Hartree): -348.965333
Internal energy at 298.15 K (Hartree): -348.955266
Enthalpy at 298.15 K (Hartree): -348.954322
Free energy at 298.15 K (Hartree): -349.000466
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -1863.748165666
Atomization energy at 298.15 K (kcal/mol): -1875.206480006
Atomization enthalpy at 298.15 K (kcal/mol): -1886.469011538
Atomization free energy at 298.15 K (kcal/mol): -1732.2956978191