Molecule SMILES: OCC1NC11CCOC1
Rotational constants A, B, C (GHz): 4.32128, 0.90697, 0.83581
Dipole moment mu (Debye): 1.0233
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1404.7153
Zero-point vibrational energy (Hartree): 0.172167
Internal energy at 0 K (Hartree): -440.253223
Internal energy at 298.15 K (Hartree): -440.244433
Enthalpy at 298.15 K (Hartree): -440.243489
Free energy at 298.15 K (Hartree): -440.287757
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1855.273656621
Atomization energy at 298.15 K (kcal/mol): -1867.5326724451
Atomization enthalpy at 298.15 K (kcal/mol): -1878.794576468
Atomization free energy at 298.15 K (kcal/mol): -1720.439542773