Molecule SMILES: CCC1(C)OCC1(C)O
Rotational constants A, B, C (GHz): 2.37394, 1.26649, 1.20763
Dipole moment mu (Debye): 2.2971
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1234.2514
Zero-point vibrational energy (Hartree): 0.202486
Internal energy at 0 K (Hartree): -425.420334
Internal energy at 298.15 K (Hartree): -425.40968
Enthalpy at 298.15 K (Hartree): -425.408736
Free energy at 298.15 K (Hartree): -425.455548
Heat capacity at 298.15 K (cal/mol K): 40.025
Atomization energy at 0 K (kcal/mol): -2108.3988645501
Atomization energy at 298.15 K (kcal/mol): -2122.154489339
Atomization enthalpy at 298.15 K (kcal/mol): -2135.195381377
Atomization free energy at 298.15 K (kcal/mol): -1954.2431210831