Molecule SMILES: c1c(noc1N=CN)N
Rotational constants A, B, C (GHz): 7.42838, 0.81722, 0.73705
Dipole moment mu (Debye): 3.3354
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1461.8938
Zero-point vibrational energy (Hartree): 0.113544
Internal energy at 0 K (Hartree): -450.133938
Internal energy at 298.15 K (Hartree): -450.125318
Enthalpy at 298.15 K (Hartree): -450.124374
Free energy at 298.15 K (Hartree): -450.167499
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1471.627204201
Atomization energy at 298.15 K (kcal/mol): -1479.548877817
Atomization enthalpy at 298.15 K (kcal/mol): -1487.845801815
Atomization free energy at 298.15 K (kcal/mol): -1368.941631441