Molecule SMILES: C1C(CO1)C#CCC=O
Rotational constants A, B, C (GHz): 6.85917, 0.52331, 0.51141
Dipole moment mu (Debye): 1.5661
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 2071.4235
Zero-point vibrational energy (Hartree): 0.133673
Internal energy at 0 K (Hartree): -421.779241
Internal energy at 298.15 K (Hartree): -421.769704
Enthalpy at 298.15 K (Hartree): -421.768759
Free energy at 298.15 K (Hartree): -421.818144
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1707.1350969551
Atomization energy at 298.15 K (kcal/mol): -1716.2603328331
Atomization enthalpy at 298.15 K (kcal/mol): -1725.742621332
Atomization free energy at 298.15 K (kcal/mol): -1595.407119505