Molecule SMILES: CC(=O)CCC(C)(C)C
Rotational constants A, B, C (GHz): 3.0561, 0.74402, 0.69823
Dipole moment mu (Debye): 2.5289
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1791.9408
Zero-point vibrational energy (Hartree): 0.224426
Internal energy at 0 K (Hartree): -389.53112
Internal energy at 298.15 K (Hartree): -389.519239
Enthalpy at 298.15 K (Hartree): -389.518295
Free energy at 298.15 K (Hartree): -389.569796
Heat capacity at 298.15 K (cal/mol K): 42.773
Atomization energy at 0 K (kcal/mol): -2314.251309473
Atomization energy at 298.15 K (kcal/mol): -2329.0147137161
Atomization enthalpy at 298.15 K (kcal/mol): -2343.241597764
Atomization free energy at 298.15 K (kcal/mol): -2149.153064064