Molecule SMILES: O=CC12CC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.56826, 1.38055, 1.12704
Dipole moment mu (Debye): 3.9009
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1099.3605
Zero-point vibrational energy (Hartree): 0.109836
Internal energy at 0 K (Hartree): -420.554554
Internal energy at 298.15 K (Hartree): -420.546317
Enthalpy at 298.15 K (Hartree): -420.545373
Free energy at 298.15 K (Hartree): -420.587526
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1566.4846021861
Atomization energy at 298.15 K (kcal/mol): -1574.6484942761
Atomization enthalpy at 298.15 K (kcal/mol): -1582.945418274
Atomization free energy at 298.15 K (kcal/mol): -1464.4058306291