Molecule SMILES: OCCN1CC2OCC12
Rotational constants A, B, C (GHz): 4.13387, 0.96454, 0.87201
Dipole moment mu (Debye): 2.4453
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1363.6093
Zero-point vibrational energy (Hartree): 0.17065
Internal energy at 0 K (Hartree): -440.217232
Internal energy at 298.15 K (Hartree): -440.208448
Enthalpy at 298.15 K (Hartree): -440.207503
Free energy at 298.15 K (Hartree): -440.251276
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1832.6889802021
Atomization energy at 298.15 K (kcal/mol): -1844.95176108
Atomization enthalpy at 298.15 K (kcal/mol): -1856.213037594
Atomization free energy at 298.15 K (kcal/mol): -1697.547386944