Molecule SMILES: c1c2c(on1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.3346, 1.66402, 1.11852
Dipole moment mu (Debye): 1.477
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 998.632
Zero-point vibrational energy (Hartree): 0.104059
Internal energy at 0 K (Hartree): -432.86451
Internal energy at 298.15 K (Hartree): -432.857795
Enthalpy at 298.15 K (Hartree): -432.85685
Free energy at 298.15 K (Hartree): -432.895456
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1451.505500607
Atomization energy at 298.15 K (kcal/mol): -1459.734653633
Atomization enthalpy at 298.15 K (kcal/mol): -1467.437954117
Atomization free energy at 298.15 K (kcal/mol): -1354.172579617