Molecule SMILES: CCOC(C)C(C)C
Rotational constants A, B, C (GHz): 3.2894, 1.14056, 0.90671
Dipole moment mu (Debye): 0.8998
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1392.2559
Zero-point vibrational energy (Hartree): 0.220442
Internal energy at 0 K (Hartree): -351.415955
Internal energy at 298.15 K (Hartree): -351.40513
Enthalpy at 298.15 K (Hartree): -351.404186
Free energy at 298.15 K (Hartree): -351.452005
Heat capacity at 298.15 K (cal/mol K): 38.894
Atomization energy at 0 K (kcal/mol): -2145.832286436
Atomization energy at 298.15 K (kcal/mol): -2160.36915993
Atomization enthalpy at 298.15 K (kcal/mol): -2174.003675482
Atomization free energy at 298.15 K (kcal/mol): -1988.213320798