Molecule SMILES: COC1COCC(C)O1
Rotational constants A, B, C (GHz): 2.4843, 1.29452, 0.90393
Dipole moment mu (Debye): 1.3769
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1330.1139
Zero-point vibrational energy (Hartree): 0.18205
Internal energy at 0 K (Hartree): -461.359466
Internal energy at 298.15 K (Hartree): -461.350161
Enthalpy at 298.15 K (Hartree): -461.349216
Free energy at 298.15 K (Hartree): -461.39352
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1933.8704138891
Atomization energy at 298.15 K (kcal/mol): -1946.694815322
Atomization enthalpy at 298.15 K (kcal/mol): -1958.549087841
Atomization free energy at 298.15 K (kcal/mol): -1792.101698082