Molecule SMILES: COC1(CO)C2CC1O2
Rotational constants A, B, C (GHz): 2.29083, 1.65876, 1.18089
Dipole moment mu (Debye): 3.1906
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1093.4031
Zero-point vibrational energy (Hartree): 0.157514
Internal energy at 0 K (Hartree): -460.067431
Internal energy at 298.15 K (Hartree): -460.058597
Enthalpy at 298.15 K (Hartree): -460.057653
Free energy at 298.15 K (Hartree): -460.101196
Heat capacity at 298.15 K (cal/mol K): 33.105
Atomization energy at 0 K (kcal/mol): -1750.9584429881
Atomization energy at 298.15 K (kcal/mol): -1762.301295672
Atomization enthalpy at 298.15 K (kcal/mol): -1772.97020369
Atomization free energy at 298.15 K (kcal/mol): -1622.379338852