Molecule SMILES: CC1C=C(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.49806, 1.0727, 0.85943
Dipole moment mu (Debye): 2.1595
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1318.6605
Zero-point vibrational energy (Hartree): 0.134048
Internal energy at 0 K (Hartree): -384.699101
Internal energy at 298.15 K (Hartree): -384.690291
Enthalpy at 298.15 K (Hartree): -384.689347
Free energy at 298.15 K (Hartree): -384.732872
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1793.522378458
Atomization energy at 298.15 K (kcal/mol): -1803.1044408881
Atomization enthalpy at 298.15 K (kcal/mol): -1812.587356896
Atomization free energy at 298.15 K (kcal/mol): -1678.8300484921