Molecule SMILES: CC1(CC(O1)C#C)C=O
Rotational constants A, B, C (GHz): 2.66932, 1.27878, 1.02621
Dipole moment mu (Debye): 1.9253
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1192.4255
Zero-point vibrational energy (Hartree): 0.132035
Internal energy at 0 K (Hartree): -421.782941
Internal energy at 298.15 K (Hartree): -421.773587
Enthalpy at 298.15 K (Hartree): -421.772643
Free energy at 298.15 K (Hartree): -421.817817
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1709.4568802551
Atomization energy at 298.15 K (kcal/mol): -1718.6969502801
Atomization enthalpy at 298.15 K (kcal/mol): -1728.1798662881
Atomization free energy at 298.15 K (kcal/mol): -1595.201924062