Molecule SMILES: OC1C2C3C4N=C1N2C34
Rotational constants A, B, C (GHz): 3.67818, 1.92837, 1.74087
Dipole moment mu (Debye): 2.5801
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 798.0199
Zero-point vibrational energy (Hartree): 0.114619
Internal energy at 0 K (Hartree): -416.693172
Internal energy at 298.15 K (Hartree): -416.687377
Enthalpy at 298.15 K (Hartree): -416.686432
Free energy at 298.15 K (Hartree): -416.723029
Heat capacity at 298.15 K (cal/mol K): 24.745
Atomization energy at 0 K (kcal/mol): -1492.593534909
Atomization energy at 298.15 K (kcal/mol): -1502.2891764681
Atomization enthalpy at 298.15 K (kcal/mol): -1510.585472957
Atomization free energy at 298.15 K (kcal/mol): -1388.1998826511