Molecule SMILES: CCC1(CC1OC)OC
Rotational constants A, B, C (GHz): 2.29803, 1.09862, 0.91482
Dipole moment mu (Debye): 0.9495
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1444.3046
Zero-point vibrational energy (Hartree): 0.202324
Internal energy at 0 K (Hartree): -425.39202
Internal energy at 298.15 K (Hartree): -425.381042
Enthalpy at 298.15 K (Hartree): -425.380098
Free energy at 298.15 K (Hartree): -425.428195
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -2090.6315747241
Atomization energy at 298.15 K (kcal/mol): -2104.183886597
Atomization enthalpy at 298.15 K (kcal/mol): -2117.224778635
Atomization free energy at 298.15 K (kcal/mol): -1937.0788674061