Molecule SMILES: c1cn2cnnc2[nH]1
Rotational constants A, B, C (GHz): 5.60904, 2.32372, 1.64304
Dipole moment mu (Debye): 6.0599
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 701.875
Zero-point vibrational energy (Hartree): 0.087729
Internal energy at 0 K (Hartree): -373.719115
Internal energy at 298.15 K (Hartree): -373.713605
Enthalpy at 298.15 K (Hartree): -373.712661
Free energy at 298.15 K (Hartree): -373.748474
Heat capacity at 298.15 K (cal/mol K): 21.496
Atomization energy at 0 K (kcal/mol): -1252.188561919
Atomization energy at 298.15 K (kcal/mol): -1259.396130293
Atomization enthalpy at 298.15 K (kcal/mol): -1265.914693785
Atomization free energy at 298.15 K (kcal/mol): -1169.62030019