Molecule SMILES: CC(C)C1(C)COC1=O
Rotational constants A, B, C (GHz): 2.07632, 1.42722, 1.36926
Dipole moment mu (Debye): 3.9082
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1140.0465
Zero-point vibrational energy (Hartree): 0.181198
Internal energy at 0 K (Hartree): -424.263665
Internal energy at 298.15 K (Hartree): -424.253922
Enthalpy at 298.15 K (Hartree): -424.252978
Free energy at 298.15 K (Hartree): -424.298054
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -2010.4302769431
Atomization energy at 298.15 K (kcal/mol): -2022.9804569431
Atomization enthalpy at 298.15 K (kcal/mol): -2034.835356971
Atomization free energy at 298.15 K (kcal/mol): -1869.1278003231