Molecule SMILES: CCOC1CC1
Rotational constants A, B, C (GHz): 10.98354, 1.8194, 1.73248
Dipole moment mu (Debye): 0.9952
Isotropic polarizability alpha (Bohr^3): 57.69
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 757.9582
Zero-point vibrational energy (Hartree): 0.14199
Internal energy at 0 K (Hartree): -271.611192
Internal energy at 298.15 K (Hartree): -271.60423
Enthalpy at 298.15 K (Hartree): -271.603286
Free energy at 298.15 K (Hartree): -271.641993
Heat capacity at 298.15 K (cal/mol K): 24.716
Atomization energy at 0 K (kcal/mol): -1449.560222707
Atomization energy at 298.15 K (kcal/mol): -1459.411486498
Atomization enthalpy at 298.15 K (kcal/mol): -1468.303289028
Atomization free energy at 298.15 K (kcal/mol): -1347.014584454