Molecule SMILES: CCOC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.77837, 0.70934, 0.6908
Dipole moment mu (Debye): 2.4052
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1702.8848
Zero-point vibrational energy (Hartree): 0.180551
Internal energy at 0 K (Hartree): -424.188956
Internal energy at 298.15 K (Hartree): -424.179552
Enthalpy at 298.15 K (Hartree): -424.178608
Free energy at 298.15 K (Hartree): -424.223938
Heat capacity at 298.15 K (cal/mol K): 34.672
Atomization energy at 0 K (kcal/mol): -1963.5497070621
Atomization energy at 298.15 K (kcal/mol): -1976.3126126131
Atomization enthalpy at 298.15 K (kcal/mol): -1988.167512641
Atomization free energy at 298.15 K (kcal/mol): -1822.6193432791