Molecule SMILES: COC1C(C)OC1C
Rotational constants A, B, C (GHz): 2.55, 1.91971, 1.31772
Dipole moment mu (Debye): 2.1973
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1020.8612
Zero-point vibrational energy (Hartree): 0.174966
Internal energy at 0 K (Hartree): -386.120797
Internal energy at 298.15 K (Hartree): -386.111542
Enthalpy at 298.15 K (Hartree): -386.110597
Free energy at 298.15 K (Hartree): -386.154893
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -1824.627372079
Atomization energy at 298.15 K (kcal/mol): -1836.5945962181
Atomization enthalpy at 298.15 K (kcal/mol): -1847.856500241
Atomization free energy at 298.15 K (kcal/mol): -1692.2681537271