Molecule SMILES: CCC(C)OC
Rotational constants A, B, C (GHz): 4.54162, 2.61906, 1.81897
Dipole moment mu (Debye): 1.0377
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 743.1891
Zero-point vibrational energy (Hartree): 0.164188
Internal energy at 0 K (Hartree): -272.834623
Internal energy at 298.15 K (Hartree): -272.826448
Enthalpy at 298.15 K (Hartree): -272.825504
Free energy at 298.15 K (Hartree): -272.866669
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1589.422566172
Atomization energy at 298.15 K (kcal/mol): -1600.2897670341
Atomization enthalpy at 298.15 K (kcal/mol): -1610.367561574
Atomization free energy at 298.15 K (kcal/mol): -1474.287214852