Molecule SMILES: CC(C(O)C#C)C1CC1
Rotational constants A, B, C (GHz): 2.95323, 1.04474, 0.83577
Dipole moment mu (Debye): 1.236
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1416.4893
Zero-point vibrational energy (Hartree): 0.179567
Internal energy at 0 K (Hartree): -387.038517
Internal energy at 298.15 K (Hartree): -387.028163
Enthalpy at 298.15 K (Hartree): -387.027218
Free energy at 298.15 K (Hartree): -387.074015
Heat capacity at 298.15 K (cal/mol K): 38.435
Atomization energy at 0 K (kcal/mol): -2005.8237333741
Atomization energy at 298.15 K (kcal/mol): -2017.991132884
Atomization enthalpy at 298.15 K (kcal/mol): -2029.845405403
Atomization free energy at 298.15 K (kcal/mol): -1865.473187907