Molecule SMILES: CCC(C)(C)OC=O
Rotational constants A, B, C (GHz): 2.73862, 1.41247, 1.19379
Dipole moment mu (Debye): 4.2485
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1123.5262
Zero-point vibrational energy (Hartree): 0.17357
Internal energy at 0 K (Hartree): -386.177898
Internal energy at 298.15 K (Hartree): -386.16802
Enthalpy at 298.15 K (Hartree): -386.167076
Free energy at 298.15 K (Hartree): -386.2123
Heat capacity at 298.15 K (cal/mol K): 35.414
Atomization energy at 0 K (kcal/mol): -1860.4587634881
Atomization energy at 298.15 K (kcal/mol): -1872.0350495201
Atomization enthalpy at 298.15 K (kcal/mol): -1883.297581052
Atomization free energy at 298.15 K (kcal/mol): -1728.2915628901