Molecule SMILES: OC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.67193, 2.83282, 2.4679
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 56.05
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 602.1286
Zero-point vibrational energy (Hartree): 0.126423
Internal energy at 0 K (Hartree): -345.625804
Internal energy at 298.15 K (Hartree): -345.620051
Enthalpy at 298.15 K (Hartree): -345.619106
Free energy at 298.15 K (Hartree): -345.654893
Heat capacity at 298.15 K (cal/mol K): 23.319
Atomization energy at 0 K (kcal/mol): -1418.5481004181
Atomization energy at 298.15 K (kcal/mol): -1428.269469846
Atomization enthalpy at 298.15 K (kcal/mol): -1436.567021353
Atomization free energy at 298.15 K (kcal/mol): -1318.9159864521