Molecule SMILES: OC1C2NC2C2(O)CC12
Rotational constants A, B, C (GHz): 2.8333, 1.60587, 1.29771
Dipole moment mu (Debye): 2.7958
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1003.915
Zero-point vibrational energy (Hartree): 0.148674
Internal energy at 0 K (Hartree): -439.03868
Internal energy at 298.15 K (Hartree): -439.030984
Enthalpy at 298.15 K (Hartree): -439.030039
Free energy at 298.15 K (Hartree): -439.070377
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1720.988613148
Atomization energy at 298.15 K (kcal/mol): -1732.15701833
Atomization enthalpy at 298.15 K (kcal/mol): -1742.232302834
Atomization free energy at 298.15 K (kcal/mol): -1597.7452180391