Molecule SMILES: CC12OCC(O1)C1NC21
Rotational constants A, B, C (GHz): 2.51584, 2.19744, 1.5783
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 899.1186
Zero-point vibrational energy (Hartree): 0.149508
Internal energy at 0 K (Hartree): -439.061174
Internal energy at 298.15 K (Hartree): -439.054252
Enthalpy at 298.15 K (Hartree): -439.053307
Free energy at 298.15 K (Hartree): -439.092029
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1735.1038005941
Atomization energy at 298.15 K (kcal/mol): -1746.757897742
Atomization enthalpy at 298.15 K (kcal/mol): -1756.833182246
Atomization free energy at 298.15 K (kcal/mol): -1611.3320429071