Molecule SMILES: CC1COC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.424, 1.46027, 1.17961
Dipole moment mu (Debye): 1.5131
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1170.1236
Zero-point vibrational energy (Hartree): 0.1803
Internal energy at 0 K (Hartree): -424.267359
Internal energy at 298.15 K (Hartree): -424.257546
Enthalpy at 298.15 K (Hartree): -424.256602
Free energy at 298.15 K (Hartree): -424.30172
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2012.7482951891
Atomization energy at 298.15 K (kcal/mol): -2025.254549559
Atomization enthalpy at 298.15 K (kcal/mol): -2037.109449587
Atomization free energy at 298.15 K (kcal/mol): -1871.428248317