Molecule SMILES: CC1(C)OC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.10162, 1.72856, 1.30073
Dipole moment mu (Debye): 4.3231
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1048.5701
Zero-point vibrational energy (Hartree): 0.133259
Internal energy at 0 K (Hartree): -458.973563
Internal energy at 298.15 K (Hartree): -458.96477
Enthalpy at 298.15 K (Hartree): -458.963826
Free energy at 298.15 K (Hartree): -459.006791
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1692.3980480901
Atomization energy at 298.15 K (kcal/mol): -1701.989523155
Atomization enthalpy at 298.15 K (kcal/mol): -1711.472439163
Atomization free energy at 298.15 K (kcal/mol): -1576.8529333931