Molecule SMILES: C#CC(=O)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.12499, 1.6237, 1.03957
Dipole moment mu (Debye): 1.9111
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1147.6098
Zero-point vibrational energy (Hartree): 0.133316
Internal energy at 0 K (Hartree): -421.786764
Internal energy at 298.15 K (Hartree): -421.777414
Enthalpy at 298.15 K (Hartree): -421.77647
Free energy at 298.15 K (Hartree): -421.821212
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1711.8558471621
Atomization energy at 298.15 K (kcal/mol): -1721.0984272231
Atomization enthalpy at 298.15 K (kcal/mol): -1730.581343231
Atomization free energy at 298.15 K (kcal/mol): -1597.332317117