Molecule SMILES: Cc1cn2c(n1)[nH]cn2
Rotational constants A, B, C (GHz): 5.36779, 1.32406, 1.06911
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1072.6898
Zero-point vibrational energy (Hartree): 0.115766
Internal energy at 0 K (Hartree): -413.02307
Internal energy at 298.15 K (Hartree): -413.015947
Enthalpy at 298.15 K (Hartree): -413.015003
Free energy at 298.15 K (Hartree): -413.054574
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1538.732389152
Atomization energy at 298.15 K (kcal/mol): -1547.59407125
Atomization enthalpy at 298.15 K (kcal/mol): -1555.890995248
Atomization free energy at 298.15 K (kcal/mol): -1435.0120540511