Molecule SMILES: CC(C=O)C#CC1CO1
Rotational constants A, B, C (GHz): 3.75052, 0.65792, 0.59914
Dipole moment mu (Debye): 1.0451
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1823.4673
Zero-point vibrational energy (Hartree): 0.132619
Internal energy at 0 K (Hartree): -421.779104
Internal energy at 298.15 K (Hartree): -421.769213
Enthalpy at 298.15 K (Hartree): -421.768269
Free energy at 298.15 K (Hartree): -421.81677
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1707.0491282221
Atomization energy at 298.15 K (kcal/mol): -1715.952225914
Atomization enthalpy at 298.15 K (kcal/mol): -1725.435141922
Atomization free energy at 298.15 K (kcal/mol): -1594.544922139