Molecule SMILES: CCC#CC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.66957, 0.85776, 0.7142
Dipole moment mu (Debye): 2.9497
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1656.4388
Zero-point vibrational energy (Hartree): 0.156721
Internal energy at 0 K (Hartree): -385.869072
Internal energy at 298.15 K (Hartree): -385.859033
Enthalpy at 298.15 K (Hartree): -385.858089
Free energy at 298.15 K (Hartree): -385.907151
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1899.8380907831
Atomization energy at 298.15 K (kcal/mol): -1910.4260501401
Atomization enthalpy at 298.15 K (kcal/mol): -1921.094958158
Atomization free energy at 298.15 K (kcal/mol): -1774.4781078171