Molecule SMILES: CCC(O)CCCOC
Rotational constants A, B, C (GHz): 5.99562, 0.47191, 0.45333
Dipole moment mu (Debye): 2.3546
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 2503.8801
Zero-point vibrational energy (Hartree): 0.225981
Internal energy at 0 K (Hartree): -426.622893
Internal energy at 298.15 K (Hartree): -426.610979
Enthalpy at 298.15 K (Hartree): -426.610035
Free energy at 298.15 K (Hartree): -426.661082
Heat capacity at 298.15 K (cal/mol K): 41.647
Atomization energy at 0 K (kcal/mol): -2235.163840167
Atomization energy at 298.15 K (kcal/mol): -2249.905909104
Atomization enthalpy at 298.15 K (kcal/mol): -2264.132793152
Atomization free energy at 298.15 K (kcal/mol): -2069.5039742031