Molecule SMILES: CC1CC(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.39977, 1.26085, 0.9265
Dipole moment mu (Debye): 2.9944
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1289.5664
Zero-point vibrational energy (Hartree): 0.156723
Internal energy at 0 K (Hartree): -385.857868
Internal energy at 298.15 K (Hartree): -385.848334
Enthalpy at 298.15 K (Hartree): -385.84739
Free energy at 298.15 K (Hartree): -385.892724
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1892.807479947
Atomization energy at 298.15 K (kcal/mol): -1903.7123313491
Atomization enthalpy at 298.15 K (kcal/mol): -1914.381239367
Atomization free energy at 298.15 K (kcal/mol): -1765.425035474