Molecule SMILES: CCOC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.75143, 0.92298, 0.86207
Dipole moment mu (Debye): 1.6387
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1521.1153
Zero-point vibrational energy (Hartree): 0.202191
Internal energy at 0 K (Hartree): -425.408953
Internal energy at 298.15 K (Hartree): -425.398023
Enthalpy at 298.15 K (Hartree): -425.397079
Free energy at 298.15 K (Hartree): -425.445519
Heat capacity at 298.15 K (cal/mol K): 39.352
Atomization energy at 0 K (kcal/mol): -2101.2571846211
Atomization energy at 298.15 K (kcal/mol): -2114.8396169261
Atomization enthalpy at 298.15 K (kcal/mol): -2127.880508964
Atomization free energy at 298.15 K (kcal/mol): -1947.9498333221