Molecule SMILES: CC1OCCOC1(C)C
Rotational constants A, B, C (GHz): 2.056, 1.73556, 1.23223
Dipole moment mu (Debye): 0.1595
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1150.393
Zero-point vibrational energy (Hartree): 0.204857
Internal energy at 0 K (Hartree): -425.439439
Internal energy at 298.15 K (Hartree): -425.429889
Enthalpy at 298.15 K (Hartree): -425.428945
Free energy at 298.15 K (Hartree): -425.47281
Heat capacity at 298.15 K (cal/mol K): 37.405
Atomization energy at 0 K (kcal/mol): -2120.3874239951
Atomization energy at 298.15 K (kcal/mol): -2134.83581872
Atomization enthalpy at 298.15 K (kcal/mol): -2147.876710758
Atomization free energy at 298.15 K (kcal/mol): -1965.0751814411