Molecule SMILES: C#CC1(CC(=O)C1)CO
Rotational constants A, B, C (GHz): 2.583, 1.20978, 0.98162
Dipole moment mu (Debye): 2.9728
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1219.5858
Zero-point vibrational energy (Hartree): 0.132699
Internal energy at 0 K (Hartree): -421.794423
Internal energy at 298.15 K (Hartree): -421.785268
Enthalpy at 298.15 K (Hartree): -421.784324
Free energy at 298.15 K (Hartree): -421.828641
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1716.6619385931
Atomization energy at 298.15 K (kcal/mol): -1726.026882909
Atomization enthalpy at 298.15 K (kcal/mol): -1735.5097989171
Atomization free energy at 298.15 K (kcal/mol): -1601.994081478