Molecule SMILES: CC1COCOCCO1
Rotational constants A, B, C (GHz): 2.37136, 1.54677, 1.08777
Dipole moment mu (Debye): 0.7902
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1177.4797
Zero-point vibrational energy (Hartree): 0.183438
Internal energy at 0 K (Hartree): -461.352099
Internal energy at 298.15 K (Hartree): -461.343421
Enthalpy at 298.15 K (Hartree): -461.342477
Free energy at 298.15 K (Hartree): -461.385098
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1929.2475550861
Atomization energy at 298.15 K (kcal/mol): -1942.465404662
Atomization enthalpy at 298.15 K (kcal/mol): -1954.32030469
Atomization free energy at 298.15 K (kcal/mol): -1786.816817284