Molecule SMILES: Cn1cnc2c1cn[nH]2
Rotational constants A, B, C (GHz): 3.51492, 1.66464, 1.13776
Dipole moment mu (Debye): 3.3238
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1005.7251
Zero-point vibrational energy (Hartree): 0.11701
Internal energy at 0 K (Hartree): -413.014584
Internal energy at 298.15 K (Hartree): -413.007538
Enthalpy at 298.15 K (Hartree): -413.006594
Free energy at 298.15 K (Hartree): -413.046161
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1533.407347778
Atomization energy at 298.15 K (kcal/mol): -1542.317348069
Atomization enthalpy at 298.15 K (kcal/mol): -1550.614272067
Atomization free energy at 298.15 K (kcal/mol): -1429.732820834