Molecule SMILES: CC1OC11CC(=O)C1O
Rotational constants A, B, C (GHz): 2.747, 1.23494, 1.05479
Dipole moment mu (Debye): 1.9512
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1182.9484
Zero-point vibrational energy (Hartree): 0.13222
Internal energy at 0 K (Hartree): -458.943348
Internal energy at 298.15 K (Hartree): -458.934026
Enthalpy at 298.15 K (Hartree): -458.933082
Free energy at 298.15 K (Hartree): -458.978102
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1673.4378636551
Atomization energy at 298.15 K (kcal/mol): -1682.697386459
Atomization enthalpy at 298.15 K (kcal/mol): -1692.180302467
Atomization free energy at 298.15 K (kcal/mol): -1558.850327692