Molecule SMILES: CC1CC(O)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.52046, 1.21067, 1.16335
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1179.2524
Zero-point vibrational energy (Hartree): 0.132165
Internal energy at 0 K (Hartree): -421.794145
Internal energy at 298.15 K (Hartree): -421.784549
Enthalpy at 298.15 K (Hartree): -421.783605
Free energy at 298.15 K (Hartree): -421.828719
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -1716.4874910911
Atomization energy at 298.15 K (kcal/mol): -1725.5757039381
Atomization enthalpy at 298.15 K (kcal/mol): -1735.0586199461
Atomization free energy at 298.15 K (kcal/mol): -1602.04302718