Molecule SMILES: CC(C)(C=O)C#CCO
Rotational constants A, B, C (GHz): 3.00337, 0.72505, 0.69011
Dipole moment mu (Debye): 2.5876
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1717.4727
Zero-point vibrational energy (Hartree): 0.154556
Internal energy at 0 K (Hartree): -423.001816
Internal energy at 298.15 K (Hartree): -422.990618
Enthalpy at 298.15 K (Hartree): -422.989673
Free energy at 298.15 K (Hartree): -423.039777
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -1846.4602927161
Atomization energy at 298.15 K (kcal/mol): -1856.320341633
Atomization enthalpy at 298.15 K (kcal/mol): -1866.988622142
Atomization free energy at 298.15 K (kcal/mol): -1720.770240016