Molecule SMILES: Cn1c2c(cn1)[nH]cn2
Rotational constants A, B, C (GHz): 3.48937, 1.71772, 1.15962
Dipole moment mu (Debye): 2.6776
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 991.5567
Zero-point vibrational energy (Hartree): 0.116702
Internal energy at 0 K (Hartree): -413.01679
Internal energy at 298.15 K (Hartree): -413.009589
Enthalpy at 298.15 K (Hartree): -413.008645
Free energy at 298.15 K (Hartree): -413.049056
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1534.791632632
Atomization energy at 298.15 K (kcal/mol): -1543.604369028
Atomization enthalpy at 298.15 K (kcal/mol): -1551.901293026
Atomization free energy at 298.15 K (kcal/mol): -1431.549459389