Molecule SMILES: OC1C2C3NC3(C=O)C12
Rotational constants A, B, C (GHz): 2.33436, 1.90137, 1.27938
Dipole moment mu (Debye): 4.4313
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 979.7304
Zero-point vibrational energy (Hartree): 0.124008
Internal energy at 0 K (Hartree): -437.822129
Internal energy at 298.15 K (Hartree): -437.814399
Enthalpy at 298.15 K (Hartree): -437.813454
Free energy at 298.15 K (Hartree): -437.854411
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1585.4435316031
Atomization energy at 298.15 K (kcal/mol): -1594.813495991
Atomization enthalpy at 298.15 K (kcal/mol): -1603.702788485
Atomization free energy at 298.15 K (kcal/mol): -1475.9381910311