Molecule SMILES: Cc1n[nH]c2n1ccn2
Rotational constants A, B, C (GHz): 3.46568, 1.73839, 1.16611
Dipole moment mu (Debye): 2.4239
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 989.3504
Zero-point vibrational energy (Hartree): 0.115811
Internal energy at 0 K (Hartree): -413.026554
Internal energy at 298.15 K (Hartree): -413.01938
Enthalpy at 298.15 K (Hartree): -413.018435
Free energy at 298.15 K (Hartree): -413.058012
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1540.918630508
Atomization energy at 298.15 K (kcal/mol): -1549.748309647
Atomization enthalpy at 298.15 K (kcal/mol): -1558.044606136
Atomization free energy at 298.15 K (kcal/mol): -1437.169429993