Molecule SMILES: CCCC1OC1C#CC
Rotational constants A, B, C (GHz): 2.40606, 0.77849, 0.62679
Dipole moment mu (Debye): 1.9554
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1864.2261
Zero-point vibrational energy (Hartree): 0.179539
Internal energy at 0 K (Hartree): -387.054932
Internal energy at 298.15 K (Hartree): -387.044079
Enthalpy at 298.15 K (Hartree): -387.043135
Free energy at 298.15 K (Hartree): -387.093217
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -2016.1242936091
Atomization energy at 298.15 K (kcal/mol): -2027.9785661281
Atomization enthalpy at 298.15 K (kcal/mol): -2039.833466156
Atomization free energy at 298.15 K (kcal/mol): -1877.522615725