Molecule SMILES: C1CC1C#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.78527, 0.71962, 0.63472
Dipole moment mu (Debye): 3.4835
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1709.93
Zero-point vibrational energy (Hartree): 0.110167
Internal energy at 0 K (Hartree): -420.599902
Internal energy at 298.15 K (Hartree): -420.590791
Enthalpy at 298.15 K (Hartree): -420.589847
Free energy at 298.15 K (Hartree): -420.635723
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1594.940880318
Atomization energy at 298.15 K (kcal/mol): -1602.5563295421
Atomization enthalpy at 298.15 K (kcal/mol): -1610.85325354
Atomization free energy at 298.15 K (kcal/mol): -1494.649881902