Molecule SMILES: C1C=CC2C3NC(=N1)C23
Rotational constants A, B, C (GHz): 3.00911, 1.99874, 1.47965
Dipole moment mu (Debye): 2.9753
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 898.6524
Zero-point vibrational energy (Hartree): 0.138208
Internal energy at 0 K (Hartree): -380.786761
Internal energy at 298.15 K (Hartree): -380.780179
Enthalpy at 298.15 K (Hartree): -380.779235
Free energy at 298.15 K (Hartree): -380.817243
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1687.654707559
Atomization energy at 298.15 K (kcal/mol): -1698.634232532
Atomization enthalpy at 298.15 K (kcal/mol): -1708.11714854
Atomization free energy at 298.15 K (kcal/mol): -1570.5383103261