Molecule SMILES: CC#CC(C)OCC=O
Rotational constants A, B, C (GHz): 3.42671, 0.61884, 0.53841
Dipole moment mu (Debye): 3.3251
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 2022.2832
Zero-point vibrational energy (Hartree): 0.153787
Internal energy at 0 K (Hartree): -422.997867
Internal energy at 298.15 K (Hartree): -422.986514
Enthalpy at 298.15 K (Hartree): -422.98557
Free energy at 298.15 K (Hartree): -423.037805
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1843.9822596751
Atomization energy at 298.15 K (kcal/mol): -1853.7450446971
Atomization enthalpy at 298.15 K (kcal/mol): -1864.413952715
Atomization free energy at 298.15 K (kcal/mol): -1719.5327922681