Molecule SMILES: CC(=O)C1(CC1O)C#C
Rotational constants A, B, C (GHz): 2.08638, 1.64238, 1.0801
Dipole moment mu (Debye): 2.4205
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1136.5556
Zero-point vibrational energy (Hartree): 0.132283
Internal energy at 0 K (Hartree): -421.802576
Internal energy at 298.15 K (Hartree): -421.793266
Enthalpy at 298.15 K (Hartree): -421.792322
Free energy at 298.15 K (Hartree): -421.836382
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1721.7780194701
Atomization energy at 298.15 K (kcal/mol): -1731.0456998911
Atomization enthalpy at 298.15 K (kcal/mol): -1740.528615899
Atomization free energy at 298.15 K (kcal/mol): -1606.851628647