Molecule SMILES: c1c[nH]c2c1NC=NC2
Rotational constants A, B, C (GHz): 3.7435, 1.60707, 1.13485
Dipole moment mu (Debye): 2.3728
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1012.3591
Zero-point vibrational energy (Hartree): 0.128847
Internal energy at 0 K (Hartree): -396.974527
Internal energy at 298.15 K (Hartree): -396.967508
Enthalpy at 298.15 K (Hartree): -396.966564
Free energy at 298.15 K (Hartree): -397.005884
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1656.875391109
Atomization energy at 298.15 K (kcal/mol): -1666.691514396
Atomization enthalpy at 298.15 K (kcal/mol): -1675.581434399
Atomization free energy at 298.15 K (kcal/mol): -1546.685438218