Molecule SMILES: CC1C(C#C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.15989, 1.35713, 1.13866
Dipole moment mu (Debye): 2.7346
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1209.203
Zero-point vibrational energy (Hartree): 0.155866
Internal energy at 0 K (Hartree): -385.869994
Internal energy at 298.15 K (Hartree): -385.85999
Enthalpy at 298.15 K (Hartree): -385.859046
Free energy at 298.15 K (Hartree): -385.90507
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -1900.4166540811
Atomization energy at 298.15 K (kcal/mol): -1911.0265762531
Atomization enthalpy at 298.15 K (kcal/mol): -1921.695484271
Atomization free energy at 298.15 K (kcal/mol): -1773.1722615881