Molecule SMILES: CCC(C)(C)O
Rotational constants A, B, C (GHz): 4.5327, 2.58644, 2.52034
Dipole moment mu (Debye): 1.3435
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 660.7696
Zero-point vibrational energy (Hartree): 0.163685
Internal energy at 0 K (Hartree): -272.84753
Internal energy at 298.15 K (Hartree): -272.839427
Enthalpy at 298.15 K (Hartree): -272.838483
Free energy at 298.15 K (Hartree): -272.878675
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1597.521824835
Atomization energy at 298.15 K (kcal/mol): -1608.434206345
Atomization enthalpy at 298.15 K (kcal/mol): -1618.512000885
Atomization free energy at 298.15 K (kcal/mol): -1481.821087906