Molecule SMILES: CC1COC2CCOC12
Rotational constants A, B, C (GHz): 2.63483, 1.66927, 1.25945
Dipole moment mu (Debye): 0.4642
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1074.6734
Zero-point vibrational energy (Hartree): 0.184786
Internal energy at 0 K (Hartree): -424.246275
Internal energy at 298.15 K (Hartree): -424.238138
Enthalpy at 298.15 K (Hartree): -424.237193
Free energy at 298.15 K (Hartree): -424.279135
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1999.5178954331
Atomization energy at 298.15 K (kcal/mol): -2013.075854887
Atomization enthalpy at 298.15 K (kcal/mol): -2024.930127406
Atomization free energy at 298.15 K (kcal/mol): -1857.255957552