Molecule SMILES: CCCC(O)CCOC
Rotational constants A, B, C (GHz): 5.53889, 0.49637, 0.47208
Dipole moment mu (Debye): 0.3607
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 2424.396
Zero-point vibrational energy (Hartree): 0.225973
Internal energy at 0 K (Hartree): -426.623089
Internal energy at 298.15 K (Hartree): -426.61114
Enthalpy at 298.15 K (Hartree): -426.610196
Free energy at 298.15 K (Hartree): -426.661397
Heat capacity at 298.15 K (cal/mol K): 41.666
Atomization energy at 0 K (kcal/mol): -2235.2868319311
Atomization energy at 298.15 K (kcal/mol): -2250.006938053
Atomization enthalpy at 298.15 K (kcal/mol): -2264.233822101
Atomization free energy at 298.15 K (kcal/mol): -2069.7016395381