Molecule SMILES: OC1C2CC(C#C)C1O2
Rotational constants A, B, C (GHz): 2.84536, 1.52392, 1.28426
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1017.5229
Zero-point vibrational energy (Hartree): 0.135816
Internal energy at 0 K (Hartree): -421.76305
Internal energy at 298.15 K (Hartree): -421.755165
Enthalpy at 298.15 K (Hartree): -421.75422
Free energy at 298.15 K (Hartree): -421.795197
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1696.9750987361
Atomization energy at 298.15 K (kcal/mol): -1707.1369794821
Atomization enthalpy at 298.15 K (kcal/mol): -1716.619267981
Atomization free energy at 298.15 K (kcal/mol): -1581.007670482