Molecule SMILES: CCC1(C)OC1COC
Rotational constants A, B, C (GHz): 3.24881, 0.78322, 0.70231
Dipole moment mu (Debye): 2.3806
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1740.0752
Zero-point vibrational energy (Hartree): 0.202119
Internal energy at 0 K (Hartree): -425.404549
Internal energy at 298.15 K (Hartree): -425.393391
Enthalpy at 298.15 K (Hartree): -425.392446
Free energy at 298.15 K (Hartree): -425.441832
Heat capacity at 298.15 K (cal/mol K): 39.301
Atomization energy at 0 K (kcal/mol): -2098.493634985
Atomization energy at 298.15 K (kcal/mol): -2111.932995238
Atomization enthalpy at 298.15 K (kcal/mol): -2124.9732597671
Atomization free energy at 298.15 K (kcal/mol): -1945.636207639