Molecule SMILES: OC12C3NC1=CC(=O)C23
Rotational constants A, B, C (GHz): 2.91062, 1.67887, 1.39411
Dipole moment mu (Debye): 3.1897
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.1505
Electronic spatial extent r2 (Bohr^2): 918.9511
Zero-point vibrational energy (Hartree): 0.100048
Internal energy at 0 K (Hartree): -436.559688
Internal energy at 298.15 K (Hartree): -436.552705
Enthalpy at 298.15 K (Hartree): -436.55176
Free energy at 298.15 K (Hartree): -436.590866
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1421.102062048
Atomization energy at 298.15 K (kcal/mol): -1429.1636701711
Atomization enthalpy at 298.15 K (kcal/mol): -1436.866970655
Atomization free energy at 298.15 K (kcal/mol): -1324.2749133121