Molecule SMILES: O=C1CC2(CC#C)OC12
Rotational constants A, B, C (GHz): 4.68204, 0.96492, 0.8947
Dipole moment mu (Debye): 2.861
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1265.4653
Zero-point vibrational energy (Hartree): 0.109554
Internal energy at 0 K (Hartree): -420.563527
Internal energy at 298.15 K (Hartree): -420.555235
Enthalpy at 298.15 K (Hartree): -420.554291
Free energy at 298.15 K (Hartree): -420.597026
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1572.1152404431
Atomization energy at 298.15 K (kcal/mol): -1580.2446195381
Atomization enthalpy at 298.15 K (kcal/mol): -1588.541543536
Atomization free energy at 298.15 K (kcal/mol): -1470.3671661291