Molecule SMILES: OCC1NCCOC1=O
Rotational constants A, B, C (GHz): 2.56388, 1.48068, 1.08564
Dipole moment mu (Debye): 4.3198
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1128.9131
Zero-point vibrational energy (Hartree): 0.14927
Internal energy at 0 K (Hartree): -476.241382
Internal energy at 298.15 K (Hartree): -476.23303
Enthalpy at 298.15 K (Hartree): -476.232086
Free energy at 298.15 K (Hartree): -476.274839
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1711.510089703
Atomization energy at 298.15 K (kcal/mol): -1722.266221472
Atomization enthalpy at 298.15 K (kcal/mol): -1732.342133485
Atomization free energy at 298.15 K (kcal/mol): -1589.115086762