Molecule SMILES: CC12COCC1C1OC21
Rotational constants A, B, C (GHz): 2.36273, 1.93366, 1.47315
Dipole moment mu (Debye): 2.5422
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 967.4428
Zero-point vibrational energy (Hartree): 0.160281
Internal energy at 0 K (Hartree): -422.985887
Internal energy at 298.15 K (Hartree): -422.978413
Enthalpy at 298.15 K (Hartree): -422.977469
Free energy at 298.15 K (Hartree): -423.017465
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1836.4647018551
Atomization energy at 298.15 K (kcal/mol): -1848.661594288
Atomization enthalpy at 298.15 K (kcal/mol): -1859.330502306
Atomization free energy at 298.15 K (kcal/mol): -1706.769259208