Molecule SMILES: Cc1nc2[nH]ccn2n1
Rotational constants A, B, C (GHz): 5.3698, 1.34806, 1.08479
Dipole moment mu (Debye): 3.7231
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1062.1642
Zero-point vibrational energy (Hartree): 0.115835
Internal energy at 0 K (Hartree): -413.032112
Internal energy at 298.15 K (Hartree): -413.024962
Enthalpy at 298.15 K (Hartree): -413.024018
Free energy at 298.15 K (Hartree): -413.063681
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1544.40632553
Atomization energy at 298.15 K (kcal/mol): -1553.251064885
Atomization enthalpy at 298.15 K (kcal/mol): -1561.547988883
Atomization free energy at 298.15 K (kcal/mol): -1440.726778514