Molecule SMILES: Cc1cnncn1
Rotational constants A, B, C (GHz): 6.18294, 2.69067, 1.89682
Dipole moment mu (Debye): 3.2499
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 636.8701
Zero-point vibrational energy (Hartree): 0.091367
Internal energy at 0 K (Hartree): -319.572842
Internal energy at 298.15 K (Hartree): -319.566801
Enthalpy at 298.15 K (Hartree): -319.565857
Free energy at 298.15 K (Hartree): -319.605232
Heat capacity at 298.15 K (cal/mol K): 20.709
Atomization energy at 0 K (kcal/mol): -1212.853160254
Atomization energy at 298.15 K (kcal/mol): -1219.727521349
Atomization enthalpy at 298.15 K (kcal/mol): -1226.24671235
Atomization free energy at 298.15 K (kcal/mol): -1134.936622742