Molecule SMILES: OC1C2CC3NC3C1O2
Rotational constants A, B, C (GHz): 2.32924, 2.03553, 1.73221
Dipole moment mu (Debye): 3.0323
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 888.5854
Zero-point vibrational energy (Hartree): 0.151379
Internal energy at 0 K (Hartree): -439.04583
Internal energy at 298.15 K (Hartree): -439.039312
Enthalpy at 298.15 K (Hartree): -439.038367
Free energy at 298.15 K (Hartree): -439.076359
Heat capacity at 298.15 K (cal/mol K): 27.691
Atomization energy at 0 K (kcal/mol): -1725.4753024981
Atomization energy at 298.15 K (kcal/mol): -1737.382913282
Atomization enthalpy at 298.15 K (kcal/mol): -1747.458197786
Atomization free energy at 298.15 K (kcal/mol): -1601.4989768771