Molecule SMILES: O=C1CC2(C1)OC2C#C
Rotational constants A, B, C (GHz): 3.80049, 1.02559, 0.89389
Dipole moment mu (Debye): 1.9533
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1258.4286
Zero-point vibrational energy (Hartree): 0.108855
Internal energy at 0 K (Hartree): -420.572327
Internal energy at 298.15 K (Hartree): -420.564025
Enthalpy at 298.15 K (Hartree): -420.563081
Free energy at 298.15 K (Hartree): -420.605735
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1577.637319643
Atomization energy at 298.15 K (kcal/mol): -1585.760423648
Atomization enthalpy at 298.15 K (kcal/mol): -1594.057347646
Atomization free energy at 298.15 K (kcal/mol): -1475.8321420101