Molecule SMILES: CC1(CCOCOC1)C
Rotational constants A, B, C (GHz): 2.40754, 1.46296, 1.19354
Dipole moment mu (Debye): 2.1264
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1171.3694
Zero-point vibrational energy (Hartree): 0.206477
Internal energy at 0 K (Hartree): -425.431101
Internal energy at 298.15 K (Hartree): -425.421914
Enthalpy at 298.15 K (Hartree): -425.42097
Free energy at 298.15 K (Hartree): -425.464303
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -2115.1552539531
Atomization energy at 298.15 K (kcal/mol): -2129.8314344451
Atomization enthalpy at 298.15 K (kcal/mol): -2142.8723264831
Atomization free energy at 298.15 K (kcal/mol): -1959.736962378