Molecule SMILES: CC12OC1C(O)C2(C)O
Rotational constants A, B, C (GHz): 2.17179, 1.69727, 1.30617
Dipole moment mu (Debye): 2.4238
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1063.7562
Zero-point vibrational energy (Hartree): 0.155467
Internal energy at 0 K (Hartree): -460.126126
Internal energy at 298.15 K (Hartree): -460.116453
Enthalpy at 298.15 K (Hartree): -460.115509
Free energy at 298.15 K (Hartree): -460.159719
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -1787.7900837431
Atomization energy at 298.15 K (kcal/mol): -1798.606456376
Atomization enthalpy at 298.15 K (kcal/mol): -1809.275364394
Atomization free energy at 298.15 K (kcal/mol): -1659.1030480591