Molecule SMILES: COC1CC2(CO)OC12
Rotational constants A, B, C (GHz): 4.53742, 0.88539, 0.8325
Dipole moment mu (Debye): 2.1225
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1428.1149
Zero-point vibrational energy (Hartree): 0.157201
Internal energy at 0 K (Hartree): -460.102835
Internal energy at 298.15 K (Hartree): -460.093552
Enthalpy at 298.15 K (Hartree): -460.092608
Free energy at 298.15 K (Hartree): -460.137445
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1773.1747716241
Atomization energy at 298.15 K (kcal/mol): -1784.235872767
Atomization enthalpy at 298.15 K (kcal/mol): -1794.904780785
Atomization free energy at 298.15 K (kcal/mol): -1645.125912593