Molecule SMILES: CCC(C)(O)CCOC
Rotational constants A, B, C (GHz): 3.91674, 0.66052, 0.64769
Dipole moment mu (Debye): 0.2986
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1905.1348
Zero-point vibrational energy (Hartree): 0.225185
Internal energy at 0 K (Hartree): -426.624251
Internal energy at 298.15 K (Hartree): -426.612331
Enthalpy at 298.15 K (Hartree): -426.611387
Free energy at 298.15 K (Hartree): -426.661651
Heat capacity at 298.15 K (cal/mol K): 42.797
Atomization energy at 0 K (kcal/mol): -2236.0159973891
Atomization energy at 298.15 K (kcal/mol): -2250.754301272
Atomization enthalpy at 298.15 K (kcal/mol): -2264.98118532
Atomization free energy at 298.15 K (kcal/mol): -2069.861026824