Molecule SMILES: CCOC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.45768, 0.96964, 0.85365
Dipole moment mu (Debye): 0.9485
Isotropic polarizability alpha (Bohr^3): 93
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1588.6332
Zero-point vibrational energy (Hartree): 0.24816
Internal energy at 0 K (Hartree): -390.703943
Internal energy at 298.15 K (Hartree): -390.691791
Enthalpy at 298.15 K (Hartree): -390.690847
Free energy at 298.15 K (Hartree): -390.741311
Heat capacity at 298.15 K (cal/mol K): 44.784
Atomization energy at 0 K (kcal/mol): -2422.356677466
Atomization energy at 298.15 K (kcal/mol): -2438.7271322581
Atomization enthalpy at 298.15 K (kcal/mol): -2454.140008316
Atomization free energy at 298.15 K (kcal/mol): -2243.066688513