Molecule SMILES: CC(C)(O)C#CC1CO1
Rotational constants A, B, C (GHz): 3.73534, 0.67875, 0.67819
Dipole moment mu (Debye): 2.556
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1759.1545
Zero-point vibrational energy (Hartree): 0.155458
Internal energy at 0 K (Hartree): -422.973175
Internal energy at 298.15 K (Hartree): -422.962799
Enthalpy at 298.15 K (Hartree): -422.961855
Free energy at 298.15 K (Hartree): -423.010271
Heat capacity at 298.15 K (cal/mol K): 37.025
Atomization energy at 0 K (kcal/mol): -1828.4878074471
Atomization energy at 298.15 K (kcal/mol): -1838.8636687621
Atomization enthalpy at 298.15 K (kcal/mol): -1849.53257678
Atomization free energy at 298.15 K (kcal/mol): -1702.254959462