Molecule SMILES: CC#CC(C)(C)OC=O
Rotational constants A, B, C (GHz): 2.78017, 0.83392, 0.7502
Dipole moment mu (Debye): 4.5877
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1606.214
Zero-point vibrational energy (Hartree): 0.154346
Internal energy at 0 K (Hartree): -423.028378
Internal energy at 298.15 K (Hartree): -423.017326
Enthalpy at 298.15 K (Hartree): -423.016382
Free energy at 298.15 K (Hartree): -423.066044
Heat capacity at 298.15 K (cal/mol K): 37.916
Atomization energy at 0 K (kcal/mol): -1863.128186774
Atomization energy at 298.15 K (kcal/mol): -1873.0798520051
Atomization enthalpy at 298.15 K (kcal/mol): -1883.7487600231
Atomization free energy at 298.15 K (kcal/mol): -1737.2530189191