Molecule SMILES: CCCOC(C)C(C)C
Rotational constants A, B, C (GHz): 3.15258, 0.70257, 0.60727
Dipole moment mu (Debye): 0.8389
Isotropic polarizability alpha (Bohr^3): 93.96
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 2000.5872
Zero-point vibrational energy (Hartree): 0.248855
Internal energy at 0 K (Hartree): -390.704321
Internal energy at 298.15 K (Hartree): -390.692132
Enthalpy at 298.15 K (Hartree): -390.691188
Free energy at 298.15 K (Hartree): -390.742583
Heat capacity at 298.15 K (cal/mol K): 43.772
Atomization energy at 0 K (kcal/mol): -2422.593875868
Atomization energy at 298.15 K (kcal/mol): -2438.941112827
Atomization enthalpy at 298.15 K (kcal/mol): -2454.353988885
Atomization free energy at 298.15 K (kcal/mol): -2243.864879961