Molecule SMILES: CC1COC1CC#C
Rotational constants A, B, C (GHz): 4.28798, 1.26502, 1.05335
Dipole moment mu (Debye): 2.3286
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1135.3965
Zero-point vibrational energy (Hartree): 0.152028
Internal energy at 0 K (Hartree): -347.752471
Internal energy at 298.15 K (Hartree): -347.743767
Enthalpy at 298.15 K (Hartree): -347.742823
Free energy at 298.15 K (Hartree): -347.786565
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1730.5179648221
Atomization energy at 298.15 K (kcal/mol): -1741.054468441
Atomization enthalpy at 298.15 K (kcal/mol): -1751.131007963
Atomization free energy at 298.15 K (kcal/mol): -1611.784476896