Molecule SMILES: c1c2c(no1)CN=CO2
Rotational constants A, B, C (GHz): 3.85027, 1.65436, 1.16541
Dipole moment mu (Debye): 2.0588
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 945.0574
Zero-point vibrational energy (Hartree): 0.092079
Internal energy at 0 K (Hartree): -452.737141
Internal energy at 298.15 K (Hartree): -452.73097
Enthalpy at 298.15 K (Hartree): -452.730026
Free energy at 298.15 K (Hartree): -452.767951
Heat capacity at 298.15 K (cal/mol K): 23.741
Atomization energy at 0 K (kcal/mol): -1383.8512452811
Atomization energy at 298.15 K (kcal/mol): -1391.533210459
Atomization enthalpy at 298.15 K (kcal/mol): -1398.644142447
Atomization free energy at 298.15 K (kcal/mol): -1293.1705472