Molecule SMILES: CC(C)(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 2.59389, 1.11678, 0.97421
Dipole moment mu (Debye): 2.9192
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1298.7649
Zero-point vibrational energy (Hartree): 0.154697
Internal energy at 0 K (Hartree): -423.005626
Internal energy at 298.15 K (Hartree): -422.995161
Enthalpy at 298.15 K (Hartree): -422.994216
Free energy at 298.15 K (Hartree): -423.041076
Heat capacity at 298.15 K (cal/mol K): 38.303
Atomization energy at 0 K (kcal/mol): -1848.8511020061
Atomization energy at 298.15 K (kcal/mol): -1859.1711150201
Atomization enthalpy at 298.15 K (kcal/mol): -1869.839395529
Atomization free energy at 298.15 K (kcal/mol): -1721.585374207