Molecule SMILES: CC1OCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.15605, 1.84631, 1.2336
Dipole moment mu (Debye): 2.8221
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1040.4397
Zero-point vibrational energy (Hartree): 0.134322
Internal energy at 0 K (Hartree): -458.955365
Internal energy at 298.15 K (Hartree): -458.947002
Enthalpy at 298.15 K (Hartree): -458.946058
Free energy at 298.15 K (Hartree): -458.988659
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1680.978639308
Atomization energy at 298.15 K (kcal/mol): -1690.839943243
Atomization enthalpy at 298.15 K (kcal/mol): -1700.322859251
Atomization free energy at 298.15 K (kcal/mol): -1565.4749402051