Molecule SMILES: C1C2C1C1OCCC21
Rotational constants A, B, C (GHz): 3.70489, 2.18372, 1.92892
Dipole moment mu (Debye): 1.5767
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 778.3208
Zero-point vibrational energy (Hartree): 0.15675
Internal energy at 0 K (Hartree): -347.773873
Internal energy at 298.15 K (Hartree): -347.767489
Enthalpy at 298.15 K (Hartree): -347.766545
Free energy at 298.15 K (Hartree): -347.804432
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1743.94791244
Atomization energy at 298.15 K (kcal/mol): -1755.9402369391
Atomization enthalpy at 298.15 K (kcal/mol): -1766.016776461
Atomization free energy at 298.15 K (kcal/mol): -1622.9961801991