Molecule SMILES: CC(C#CC=O)C1CC1
Rotational constants A, B, C (GHz): 3.41593, 0.70167, 0.60907
Dipole moment mu (Debye): 4.0363
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1811.5027
Zero-point vibrational energy (Hartree): 0.156811
Internal energy at 0 K (Hartree): -385.858591
Internal energy at 298.15 K (Hartree): -385.848467
Enthalpy at 298.15 K (Hartree): -385.847523
Free energy at 298.15 K (Hartree): -385.896346
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1893.261168954
Atomization energy at 298.15 K (kcal/mol): -1903.7957900461
Atomization enthalpy at 298.15 K (kcal/mol): -1914.464698064
Atomization free energy at 298.15 K (kcal/mol): -1767.6978730721