Molecule SMILES: OC1COC2COC12
Rotational constants A, B, C (GHz): 3.29804, 2.27762, 1.62924
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 59.49
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 798.0166
Zero-point vibrational energy (Hartree): 0.131563
Internal energy at 0 K (Hartree): -420.846847
Internal energy at 298.15 K (Hartree): -420.839945
Enthalpy at 298.15 K (Hartree): -420.839001
Free energy at 298.15 K (Hartree): -420.877976
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1516.7306685941
Atomization energy at 298.15 K (kcal/mol): -1526.619582925
Atomization enthalpy at 298.15 K (kcal/mol): -1535.510130437
Atomization free energy at 298.15 K (kcal/mol): -1408.995530911