Molecule SMILES: OCCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.22787, 0.97301, 0.71336
Dipole moment mu (Debye): 0.9359
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1602.5957
Zero-point vibrational energy (Hartree): 0.180203
Internal energy at 0 K (Hartree): -387.036121
Internal energy at 298.15 K (Hartree): -387.025738
Enthalpy at 298.15 K (Hartree): -387.024794
Free energy at 298.15 K (Hartree): -387.072105
Heat capacity at 298.15 K (cal/mol K): 37.731
Atomization energy at 0 K (kcal/mol): -2004.32022181
Atomization energy at 298.15 K (kcal/mol): -2016.4694235591
Atomization enthalpy at 298.15 K (kcal/mol): -2028.324323587
Atomization free energy at 298.15 K (kcal/mol): -1864.274645717