Molecule SMILES: CC#CC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.47141, 0.93714, 0.78957
Dipole moment mu (Debye): 3.2679
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1467.8017
Zero-point vibrational energy (Hartree): 0.132334
Internal energy at 0 K (Hartree): -421.802946
Internal energy at 298.15 K (Hartree): -421.7929
Enthalpy at 298.15 K (Hartree): -421.791956
Free energy at 298.15 K (Hartree): -421.839571
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -1722.0101978001
Atomization energy at 298.15 K (kcal/mol): -1730.816031597
Atomization enthalpy at 298.15 K (kcal/mol): -1740.2989476051
Atomization free energy at 298.15 K (kcal/mol): -1608.852754848