Molecule SMILES: CCOC(C)CC1CO1
Rotational constants A, B, C (GHz): 2.38438, 0.85361, 0.68876
Dipole moment mu (Debye): 2.7627
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1726.2689
Zero-point vibrational energy (Hartree): 0.20289
Internal energy at 0 K (Hartree): -425.403702
Internal energy at 298.15 K (Hartree): -425.392872
Enthalpy at 298.15 K (Hartree): -425.391928
Free energy at 298.15 K (Hartree): -425.441095
Heat capacity at 298.15 K (cal/mol K): 38.244
Atomization energy at 0 K (kcal/mol): -2097.9621348621
Atomization energy at 298.15 K (kcal/mol): -2111.6073180671
Atomization enthalpy at 298.15 K (kcal/mol): -2124.648210105
Atomization free energy at 298.15 K (kcal/mol): -1945.1737335061