Molecule SMILES: O=CC1COCC1C#C
Rotational constants A, B, C (GHz): 1.94233, 1.74056, 1.0413
Dipole moment mu (Debye): 2.5828
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1140.2374
Zero-point vibrational energy (Hartree): 0.134671
Internal energy at 0 K (Hartree): -421.796506
Internal energy at 298.15 K (Hartree): -421.78773
Enthalpy at 298.15 K (Hartree): -421.786786
Free energy at 298.15 K (Hartree): -421.831241
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1717.9690398401
Atomization energy at 298.15 K (kcal/mol): -1727.571810067
Atomization enthalpy at 298.15 K (kcal/mol): -1737.054726075
Atomization free energy at 298.15 K (kcal/mol): -1603.625604878