Molecule SMILES: CCOC(C)C(C)CC
Rotational constants A, B, C (GHz): 3.11616, 0.76225, 0.64916
Dipole moment mu (Debye): 0.9381
Isotropic polarizability alpha (Bohr^3): 93.89
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1883.2488
Zero-point vibrational energy (Hartree): 0.248889
Internal energy at 0 K (Hartree): -390.702235
Internal energy at 298.15 K (Hartree): -390.690054
Enthalpy at 298.15 K (Hartree): -390.68911
Free energy at 298.15 K (Hartree): -390.740391
Heat capacity at 298.15 K (cal/mol K): 43.797
Atomization energy at 0 K (kcal/mol): -2421.284892094
Atomization energy at 298.15 K (kcal/mol): -2437.637149125
Atomization enthalpy at 298.15 K (kcal/mol): -2453.050025183
Atomization free energy at 298.15 K (kcal/mol): -2242.489380233