Molecule SMILES: O=C1OC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.63486, 1.00498, 0.95155
Dipole moment mu (Debye): 4.0458
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1215.9994
Zero-point vibrational energy (Hartree): 0.110834
Internal energy at 0 K (Hartree): -420.589792
Internal energy at 298.15 K (Hartree): -420.581775
Enthalpy at 298.15 K (Hartree): -420.580831
Free energy at 298.15 K (Hartree): -420.622802
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1588.596764328
Atomization energy at 298.15 K (kcal/mol): -1596.898708398
Atomization enthalpy at 298.15 K (kcal/mol): -1605.195632396
Atomization free energy at 298.15 K (kcal/mol): -1486.541838113