Molecule SMILES: CC1C2C(C#C)C1C2=O
Rotational constants A, B, C (GHz): 3.02857, 1.32424, 1.04708
Dipole moment mu (Debye): 2.6277
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1144.335
Zero-point vibrational energy (Hartree): 0.134398
Internal energy at 0 K (Hartree): -384.613854
Internal energy at 298.15 K (Hartree): -384.605528
Enthalpy at 298.15 K (Hartree): -384.604584
Free energy at 298.15 K (Hartree): -384.646485
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1740.0291187351
Atomization energy at 298.15 K (kcal/mol): -1749.9148955211
Atomization enthalpy at 298.15 K (kcal/mol): -1759.397811529
Atomization free energy at 298.15 K (kcal/mol): -1624.6214285091