Molecule SMILES: CC(OCC#C)C1CC1
Rotational constants A, B, C (GHz): 3.24925, 0.80837, 0.68271
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1676.6663
Zero-point vibrational energy (Hartree): 0.179232
Internal energy at 0 K (Hartree): -387.030107
Internal energy at 298.15 K (Hartree): -387.019774
Enthalpy at 298.15 K (Hartree): -387.01883
Free energy at 298.15 K (Hartree): -387.066401
Heat capacity at 298.15 K (cal/mol K): 37.447
Atomization energy at 0 K (kcal/mol): -2000.546382684
Atomization energy at 298.15 K (kcal/mol): -2012.726959883
Atomization enthalpy at 298.15 K (kcal/mol): -2024.581859911
Atomization free energy at 298.15 K (kcal/mol): -1860.695334381