Molecule SMILES: COC(C)(CC=O)C#C
Rotational constants A, B, C (GHz): 2.33175, 1.11356, 0.97557
Dipole moment mu (Debye): 2.858
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1309.1365
Zero-point vibrational energy (Hartree): 0.153626
Internal energy at 0 K (Hartree): -422.987606
Internal energy at 298.15 K (Hartree): -422.976813
Enthalpy at 298.15 K (Hartree): -422.975869
Free energy at 298.15 K (Hartree): -423.023935
Heat capacity at 298.15 K (cal/mol K): 38.003
Atomization energy at 0 K (kcal/mol): -1837.5433898261
Atomization energy at 298.15 K (kcal/mol): -1847.6575798881
Atomization enthalpy at 298.15 K (kcal/mol): -1858.326487906
Atomization free energy at 298.15 K (kcal/mol): -1710.829242438