Molecule SMILES: CCOC1COC1(C)C
Rotational constants A, B, C (GHz): 2.96586, 0.94629, 0.8678
Dipole moment mu (Debye): 2.0397
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1501.8661
Zero-point vibrational energy (Hartree): 0.202411
Internal energy at 0 K (Hartree): -425.414599
Internal energy at 298.15 K (Hartree): -425.403855
Enthalpy at 298.15 K (Hartree): -425.402911
Free energy at 298.15 K (Hartree): -425.451048
Heat capacity at 298.15 K (cal/mol K): 38.632
Atomization energy at 0 K (kcal/mol): -2104.8001004351
Atomization energy at 298.15 K (kcal/mol): -2118.499249414
Atomization enthalpy at 298.15 K (kcal/mol): -2131.540141452
Atomization free energy at 298.15 K (kcal/mol): -1951.4193305831