Molecule SMILES: O1N=CC=C2N=CN=C12
Rotational constants A, B, C (GHz): 4.05789, 1.79154, 1.24283
Dipole moment mu (Debye): 3.0204
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.1115
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 888.1764
Zero-point vibrational energy (Hartree): 0.081002
Internal energy at 0 K (Hartree): -431.666488
Internal energy at 298.15 K (Hartree): -431.660826
Enthalpy at 298.15 K (Hartree): -431.659882
Free energy at 298.15 K (Hartree): -431.69651
Heat capacity at 298.15 K (cal/mol K): 22.14
Atomization energy at 0 K (kcal/mol): -1327.587533323
Atomization energy at 298.15 K (kcal/mol): -1334.700347838
Atomization enthalpy at 298.15 K (kcal/mol): -1341.218283821
Atomization free energy at 298.15 K (kcal/mol): -1243.045755789