Molecule SMILES: c1cn2c(nnc2[nH]1)N
Rotational constants A, B, C (GHz): 3.55955, 1.73313, 1.16932
Dipole moment mu (Debye): 5.3138
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 962.9644
Zero-point vibrational energy (Hartree): 0.104605
Internal energy at 0 K (Hartree): -429.06412
Internal energy at 298.15 K (Hartree): -429.057074
Enthalpy at 298.15 K (Hartree): -429.05613
Free energy at 298.15 K (Hartree): -429.095321
Heat capacity at 298.15 K (cal/mol K): 27.159
Atomization energy at 0 K (kcal/mol): -1415.887462258
Atomization energy at 298.15 K (kcal/mol): -1423.908282296
Atomization enthalpy at 298.15 K (kcal/mol): -1431.612210289
Atomization free energy at 298.15 K (kcal/mol): -1318.354365897