Molecule SMILES: c1[nH]c2c(n1)CN=CO2
Rotational constants A, B, C (GHz): 3.80356, 1.69286, 1.17991
Dipole moment mu (Debye): 3.5871
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 951.8765
Zero-point vibrational energy (Hartree): 0.1051
Internal energy at 0 K (Hartree): -432.904781
Internal energy at 298.15 K (Hartree): -432.898365
Enthalpy at 298.15 K (Hartree): -432.897421
Free energy at 298.15 K (Hartree): -432.935699
Heat capacity at 298.15 K (cal/mol K): 24.913
Atomization energy at 0 K (kcal/mol): -1476.7759155461
Atomization energy at 298.15 K (kcal/mol): -1485.192693763
Atomization enthalpy at 298.15 K (kcal/mol): -1492.896621756
Atomization free energy at 298.15 K (kcal/mol): -1379.425424304