Molecule SMILES: CC1=CC2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.22187, 1.87584, 1.50495
Dipole moment mu (Debye): 2.0036
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 906.6044
Zero-point vibrational energy (Hartree): 0.138183
Internal energy at 0 K (Hartree): -380.857579
Internal energy at 298.15 K (Hartree): -380.850726
Enthalpy at 298.15 K (Hartree): -380.849782
Free energy at 298.15 K (Hartree): -380.888469
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1732.093639921
Atomization energy at 298.15 K (kcal/mol): -1742.9031099551
Atomization enthalpy at 298.15 K (kcal/mol): -1752.386025963
Atomization free energy at 298.15 K (kcal/mol): -1615.2332663601