Molecule SMILES: CC1OCOCC1(C)C
Rotational constants A, B, C (GHz): 2.08454, 1.69102, 1.21841
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1153.8371
Zero-point vibrational energy (Hartree): 0.205546
Internal energy at 0 K (Hartree): -425.442618
Internal energy at 298.15 K (Hartree): -425.433175
Enthalpy at 298.15 K (Hartree): -425.432231
Free energy at 298.15 K (Hartree): -425.475914
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -2122.382275106
Atomization energy at 298.15 K (kcal/mol): -2136.897813294
Atomization enthalpy at 298.15 K (kcal/mol): -2149.938705332
Atomization free energy at 298.15 K (kcal/mol): -1967.022969377