Molecule SMILES: OCCC1OC2CNC12
Rotational constants A, B, C (GHz): 3.75813, 0.90263, 0.85669
Dipole moment mu (Debye): 3.4501
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1417.4718
Zero-point vibrational energy (Hartree): 0.171409
Internal energy at 0 K (Hartree): -440.225466
Internal energy at 298.15 K (Hartree): -440.216684
Enthalpy at 298.15 K (Hartree): -440.21574
Free energy at 298.15 K (Hartree): -440.259651
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1837.8558893081
Atomization energy at 298.15 K (kcal/mol): -1850.119925204
Atomization enthalpy at 298.15 K (kcal/mol): -1861.381829227
Atomization free energy at 298.15 K (kcal/mol): -1702.802774819