Molecule SMILES: O=C1C2CC3NC3C1O2
Rotational constants A, B, C (GHz): 2.60602, 1.86826, 1.66765
Dipole moment mu (Debye): 3.6315
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 880.0973
Zero-point vibrational energy (Hartree): 0.126385
Internal energy at 0 K (Hartree): -437.854575
Internal energy at 298.15 K (Hartree): -437.847983
Enthalpy at 298.15 K (Hartree): -437.847038
Free energy at 298.15 K (Hartree): -437.885388
Heat capacity at 298.15 K (cal/mol K): 26.675
Atomization energy at 0 K (kcal/mol): -1605.8036886171
Atomization energy at 298.15 K (kcal/mol): -1615.887758247
Atomization enthalpy at 298.15 K (kcal/mol): -1624.777050741
Atomization free energy at 298.15 K (kcal/mol): -1495.376537324