Molecule SMILES: O=C1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 5.78731, 1.42064, 1.3024
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 895.6748
Zero-point vibrational energy (Hartree): 0.081275
Internal energy at 0 K (Hartree): -381.273553
Internal energy at 298.15 K (Hartree): -381.266673
Enthalpy at 298.15 K (Hartree): -381.265729
Free energy at 298.15 K (Hartree): -381.304678
Heat capacity at 298.15 K (cal/mol K): 25.724
Atomization energy at 0 K (kcal/mol): -1294.344616539
Atomization energy at 298.15 K (kcal/mol): -1300.6937526011
Atomization enthalpy at 298.15 K (kcal/mol): -1307.212316093
Atomization free energy at 298.15 K (kcal/mol): -1213.604916036