Molecule SMILES: COC(C=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.1795, 1.31782, 1.03428
Dipole moment mu (Debye): 2.6671
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1268.0246
Zero-point vibrational energy (Hartree): 0.177061
Internal energy at 0 K (Hartree): -461.362133
Internal energy at 298.15 K (Hartree): -461.350895
Enthalpy at 298.15 K (Hartree): -461.349951
Free energy at 298.15 K (Hartree): -461.398274
Heat capacity at 298.15 K (cal/mol K): 39.97
Atomization energy at 0 K (kcal/mol): -1935.543980392
Atomization energy at 298.15 K (kcal/mol): -1947.155406928
Atomization enthalpy at 298.15 K (kcal/mol): -1959.010306956
Atomization free energy at 298.15 K (kcal/mol): -1795.0848758681