Molecule SMILES: CC1OC1CC#C
Rotational constants A, B, C (GHz): 7.55689, 1.40046, 1.28926
Dipole moment mu (Debye): 2.0811
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 932.2101
Zero-point vibrational energy (Hartree): 0.122572
Internal energy at 0 K (Hartree): -308.465445
Internal energy at 298.15 K (Hartree): -308.457676
Enthalpy at 298.15 K (Hartree): -308.456732
Free energy at 298.15 K (Hartree): -308.497663
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1454.59723745
Atomization energy at 298.15 K (kcal/mol): -1463.054176243
Atomization enthalpy at 298.15 K (kcal/mol): -1471.352355259
Atomization free energy at 298.15 K (kcal/mol): -1357.184622817