Molecule SMILES: CC1C(O)CC1CC#C
Rotational constants A, B, C (GHz): 2.76588, 1.05165, 0.94294
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1352.0229
Zero-point vibrational energy (Hartree): 0.180441
Internal energy at 0 K (Hartree): -387.046422
Internal energy at 298.15 K (Hartree): -387.036513
Enthalpy at 298.15 K (Hartree): -387.035569
Free energy at 298.15 K (Hartree): -387.081087
Heat capacity at 298.15 K (cal/mol K): 37.347
Atomization energy at 0 K (kcal/mol): -2010.7841920191
Atomization energy at 298.15 K (kcal/mol): -2023.230833034
Atomization enthalpy at 298.15 K (kcal/mol): -2035.085733062
Atomization free energy at 298.15 K (kcal/mol): -1869.910931555