Molecule SMILES: C1C23CC=CC12N=CO3
Rotational constants A, B, C (GHz): 3.24661, 1.89769, 1.63407
Dipole moment mu (Debye): 1.6577
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 856.5065
Zero-point vibrational energy (Hartree): 0.126942
Internal energy at 0 K (Hartree): -400.742862
Internal energy at 298.15 K (Hartree): -400.736658
Enthalpy at 298.15 K (Hartree): -400.735714
Free energy at 298.15 K (Hartree): -400.77302
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1672.3786284631
Atomization energy at 298.15 K (kcal/mol): -1682.7067990941
Atomization enthalpy at 298.15 K (kcal/mol): -1691.596719097
Atomization free energy at 298.15 K (kcal/mol): -1561.7964824471