Molecule SMILES: O=CC12OC1CC2C#C
Rotational constants A, B, C (GHz): 2.23468, 1.54893, 1.13432
Dipole moment mu (Debye): 2.6904
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1089.4664
Zero-point vibrational energy (Hartree): 0.109821
Internal energy at 0 K (Hartree): -420.558024
Internal energy at 298.15 K (Hartree): -420.5498
Enthalpy at 298.15 K (Hartree): -420.548856
Free energy at 298.15 K (Hartree): -420.591125
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1568.662058416
Atomization energy at 298.15 K (kcal/mol): -1576.834108123
Atomization enthalpy at 298.15 K (kcal/mol): -1585.131032121
Atomization free energy at 298.15 K (kcal/mol): -1466.66423552