Molecule SMILES: CC1(O)CC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.65783, 1.25935, 1.1296
Dipole moment mu (Debye): 1.7959
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1149.8361
Zero-point vibrational energy (Hartree): 0.13196
Internal energy at 0 K (Hartree): -421.797184
Internal energy at 298.15 K (Hartree): -421.787569
Enthalpy at 298.15 K (Hartree): -421.786625
Free energy at 298.15 K (Hartree): -421.831647
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1718.3944909421
Atomization energy at 298.15 K (kcal/mol): -1727.4707811181
Atomization enthalpy at 298.15 K (kcal/mol): -1736.953697126
Atomization free energy at 298.15 K (kcal/mol): -1603.8803735321