Molecule SMILES: Cc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 7.23082, 2.14807, 1.6769
Dipole moment mu (Debye): 3.2121
Isotropic polarizability alpha (Bohr^3): 55.71
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 717.0252
Zero-point vibrational energy (Hartree): 0.104074
Internal energy at 0 K (Hartree): -336.853985
Internal energy at 298.15 K (Hartree): -336.847324
Enthalpy at 298.15 K (Hartree): -336.846379
Free energy at 298.15 K (Hartree): -336.884262
Heat capacity at 298.15 K (cal/mol K): 24.154
Atomization energy at 0 K (kcal/mol): -1240.326131783
Atomization energy at 298.15 K (kcal/mol): -1247.699362533
Atomization enthalpy at 298.15 K (kcal/mol): -1254.81092203
Atomization free energy at 298.15 K (kcal/mol): -1154.090079949