Molecule SMILES: Cc1cn2cn[nH]c2n1
Rotational constants A, B, C (GHz): 5.44523, 1.30212, 1.05771
Dipole moment mu (Debye): 1.5133
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1079.5042
Zero-point vibrational energy (Hartree): 0.1157
Internal energy at 0 K (Hartree): -413.023468
Internal energy at 298.15 K (Hartree): -413.016279
Enthalpy at 298.15 K (Hartree): -413.015335
Free energy at 298.15 K (Hartree): -413.055006
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1538.982137734
Atomization energy at 298.15 K (kcal/mol): -1547.802404238
Atomization enthalpy at 298.15 K (kcal/mol): -1556.099328236
Atomization free energy at 298.15 K (kcal/mol): -1435.283137939