Molecule SMILES: CCC(C)(CC)OC=O
Rotational constants A, B, C (GHz): 1.69795, 1.29117, 0.99622
Dipole moment mu (Debye): 4.2025
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1386.1806
Zero-point vibrational energy (Hartree): 0.202233
Internal energy at 0 K (Hartree): -425.464061
Internal energy at 298.15 K (Hartree): -425.452881
Enthalpy at 298.15 K (Hartree): -425.451936
Free energy at 298.15 K (Hartree): -425.500362
Heat capacity at 298.15 K (cal/mol K): 40.266
Atomization energy at 0 K (kcal/mol): -2135.8379505931
Atomization energy at 298.15 K (kcal/mol): -2149.2635056481
Atomization enthalpy at 298.15 K (kcal/mol): -2162.303770177
Atomization free energy at 298.15 K (kcal/mol): -1982.3643094091