Molecule SMILES: CC1(COCCOC1)C
Rotational constants A, B, C (GHz): 2.46713, 1.42233, 1.18289
Dipole moment mu (Debye): 1.6016
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1185.9393
Zero-point vibrational energy (Hartree): 0.205983
Internal energy at 0 K (Hartree): -425.423334
Internal energy at 298.15 K (Hartree): -425.414026
Enthalpy at 298.15 K (Hartree): -425.413082
Free energy at 298.15 K (Hartree): -425.456739
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -2110.2813915501
Atomization energy at 298.15 K (kcal/mol): -2124.881643453
Atomization enthalpy at 298.15 K (kcal/mol): -2137.922535491
Atomization free energy at 298.15 K (kcal/mol): -1954.9904843021