Molecule SMILES: COC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.20091, 1.35483, 1.19236
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1123.8755
Zero-point vibrational energy (Hartree): 0.183756
Internal energy at 0 K (Hartree): -424.204148
Internal energy at 298.15 K (Hartree): -424.195974
Enthalpy at 298.15 K (Hartree): -424.19503
Free energy at 298.15 K (Hartree): -424.23661
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1973.08282379
Atomization energy at 298.15 K (kcal/mol): -1986.6175654111
Atomization enthalpy at 298.15 K (kcal/mol): -1998.472465439
Atomization free energy at 298.15 K (kcal/mol): -1830.571137327