Molecule SMILES: OC1COC2COCC12
Rotational constants A, B, C (GHz): 2.60073, 1.65502, 1.17149
Dipole moment mu (Debye): 2.3413
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1058.8666
Zero-point vibrational energy (Hartree): 0.1617
Internal energy at 0 K (Hartree): -460.16121
Internal energy at 298.15 K (Hartree): -460.153428
Enthalpy at 298.15 K (Hartree): -460.152484
Free energy at 298.15 K (Hartree): -460.193735
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1809.8056094991
Atomization energy at 298.15 K (kcal/mol): -1821.8086016511
Atomization enthalpy at 298.15 K (kcal/mol): -1832.4775096691
Atomization free energy at 298.15 K (kcal/mol): -1680.448394203