Molecule SMILES: CC12NC3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 2.69369, 1.79825, 1.29066
Dipole moment mu (Debye): 4.1697
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 976.2107
Zero-point vibrational energy (Hartree): 0.12305
Internal energy at 0 K (Hartree): -437.824353
Internal energy at 298.15 K (Hartree): -437.816345
Enthalpy at 298.15 K (Hartree): -437.815401
Free energy at 298.15 K (Hartree): -437.856459
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1586.839111619
Atomization energy at 298.15 K (kcal/mol): -1596.0346285051
Atomization enthalpy at 298.15 K (kcal/mol): -1604.924548508
Atomization free energy at 298.15 K (kcal/mol): -1477.223329463