Molecule SMILES: C#CC(CC=O)(C#C)O
Rotational constants A, B, C (GHz): 2.31336, 1.16876, 0.98385
Dipole moment mu (Debye): 3.3715
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1237.0327
Zero-point vibrational energy (Hartree): 0.106607
Internal energy at 0 K (Hartree): -420.548055
Internal energy at 298.15 K (Hartree): -420.538026
Enthalpy at 298.15 K (Hartree): -420.537082
Free energy at 298.15 K (Hartree): -420.583357
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1562.406421195
Atomization energy at 298.15 K (kcal/mol): -1569.4458171571
Atomization enthalpy at 298.15 K (kcal/mol): -1577.742741155
Atomization free energy at 298.15 K (kcal/mol): -1461.789745608