Molecule SMILES: c1c[nH]c2c1CN=CO2
Rotational constants A, B, C (GHz): 3.77145, 1.64686, 1.15437
Dipole moment mu (Debye): 2.5413
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 985.4547
Zero-point vibrational energy (Hartree): 0.116428
Internal energy at 0 K (Hartree): -416.847699
Internal energy at 298.15 K (Hartree): -416.841004
Enthalpy at 298.15 K (Hartree): -416.840059
Free energy at 298.15 K (Hartree): -416.878814
Heat capacity at 298.15 K (cal/mol K): 26.344
Atomization energy at 0 K (kcal/mol): -1589.560618152
Atomization energy at 298.15 K (kcal/mol): -1598.691501611
Atomization enthalpy at 298.15 K (kcal/mol): -1606.9877981
Atomization free energy at 298.15 K (kcal/mol): -1485.956372216