Molecule SMILES: CC(C)(C#C)OCC=O
Rotational constants A, B, C (GHz): 3.13237, 0.81993, 0.7605
Dipole moment mu (Debye): 2.9653
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1547.6903
Zero-point vibrational energy (Hartree): 0.152927
Internal energy at 0 K (Hartree): -422.987247
Internal energy at 298.15 K (Hartree): -422.976323
Enthalpy at 298.15 K (Hartree): -422.975379
Free energy at 298.15 K (Hartree): -423.024567
Heat capacity at 298.15 K (cal/mol K): 38.218
Atomization energy at 0 K (kcal/mol): -1837.3181140951
Atomization energy at 298.15 K (kcal/mol): -1847.350100478
Atomization enthalpy at 298.15 K (kcal/mol): -1858.019008496
Atomization free energy at 298.15 K (kcal/mol): -1711.225828126