Molecule SMILES: O=C1NC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.59823, 1.83459, 1.23038
Dipole moment mu (Debye): 5.7609
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 960.8464
Zero-point vibrational energy (Hartree): 0.102476
Internal energy at 0 K (Hartree): -436.732117
Internal energy at 298.15 K (Hartree): -436.72521
Enthalpy at 298.15 K (Hartree): -436.724266
Free energy at 298.15 K (Hartree): -436.763709
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1529.3028114091
Atomization energy at 298.15 K (kcal/mol): -1537.4121102161
Atomization enthalpy at 298.15 K (kcal/mol): -1545.116038209
Atomization free energy at 298.15 K (kcal/mol): -1432.735451399