Molecule SMILES: CCCOCC1(C)CO1
Rotational constants A, B, C (GHz): 4.6017, 0.60587, 0.58296
Dipole moment mu (Debye): 1.7074
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 2016.8792
Zero-point vibrational energy (Hartree): 0.202617
Internal energy at 0 K (Hartree): -425.406193
Internal energy at 298.15 K (Hartree): -425.395258
Enthalpy at 298.15 K (Hartree): -425.394313
Free energy at 298.15 K (Hartree): -425.443459
Heat capacity at 298.15 K (cal/mol K): 38.528
Atomization energy at 0 K (kcal/mol): -2099.525259781
Atomization energy at 298.15 K (kcal/mol): -2113.1045545411
Atomization enthalpy at 298.15 K (kcal/mol): -2126.14481907
Atomization free energy at 298.15 K (kcal/mol): -1946.657164782