Molecule SMILES: C1CC1C#CCC=O
Rotational constants A, B, C (GHz): 8.501, 0.69161, 0.66943
Dipole moment mu (Debye): 3.0323
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1634.8364
Zero-point vibrational energy (Hartree): 0.128393
Internal energy at 0 K (Hartree): -346.572574
Internal energy at 298.15 K (Hartree): -346.563841
Enthalpy at 298.15 K (Hartree): -346.562897
Free energy at 298.15 K (Hartree): -346.608772
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1617.973598163
Atomization energy at 298.15 K (kcal/mol): -1626.714798533
Atomization enthalpy at 298.15 K (kcal/mol): -1635.605346045
Atomization free energy at 298.15 K (kcal/mol): -1513.931350945