Molecule SMILES: Cc1c(=NC)cn[nH]n1
Rotational constants A, B, C (GHz): 2.52377, 1.59282, 0.98843
Dipole moment mu (Debye): 1.3467
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1170.3494
Zero-point vibrational energy (Hartree): 0.136519
Internal energy at 0 K (Hartree): -414.173392
Internal energy at 298.15 K (Hartree): -414.164757
Enthalpy at 298.15 K (Hartree): -414.163813
Free energy at 298.15 K (Hartree): -414.206804
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1632.718177136
Atomization energy at 298.15 K (kcal/mol): -1642.408171114
Atomization enthalpy at 298.15 K (kcal/mol): -1651.891087122
Atomization free energy at 298.15 K (kcal/mol): -1516.824167435