Molecule SMILES: C1OC1C12NC3C1OC23
Rotational constants A, B, C (GHz): 3.89524, 1.33455, 1.20684
Dipole moment mu (Debye): 0.7167
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1030.7439
Zero-point vibrational energy (Hartree): 0.12414
Internal energy at 0 K (Hartree): -437.733885
Internal energy at 298.15 K (Hartree): -437.726924
Enthalpy at 298.15 K (Hartree): -437.72598
Free energy at 298.15 K (Hartree): -437.765669
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1530.069627407
Atomization energy at 298.15 K (kcal/mol): -1539.922146216
Atomization enthalpy at 298.15 K (kcal/mol): -1548.812066219
Atomization free energy at 298.15 K (kcal/mol): -1420.2517873531