Molecule SMILES: COC(C)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.01967, 1.26928, 0.84357
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1383.5214
Zero-point vibrational energy (Hartree): 0.154229
Internal energy at 0 K (Hartree): -422.989438
Internal energy at 298.15 K (Hartree): -422.978674
Enthalpy at 298.15 K (Hartree): -422.977729
Free energy at 298.15 K (Hartree): -423.025857
Heat capacity at 298.15 K (cal/mol K): 37.466
Atomization energy at 0 K (kcal/mol): -1838.6929863141
Atomization energy at 298.15 K (kcal/mol): -1848.825374137
Atomization enthalpy at 298.15 K (kcal/mol): -1859.493654646
Atomization free energy at 298.15 K (kcal/mol): -1712.0353147361