Molecule SMILES: C1CNc2c1c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.26007, 1.52001, 1.05688
Dipole moment mu (Debye): 2.3357
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1096.252
Zero-point vibrational energy (Hartree): 0.140605
Internal energy at 0 K (Hartree): -414.196943
Internal energy at 298.15 K (Hartree): -414.189177
Enthalpy at 298.15 K (Hartree): -414.188232
Free energy at 298.15 K (Hartree): -414.228952
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1647.496641595
Atomization energy at 298.15 K (kcal/mol): -1657.731940894
Atomization enthalpy at 298.15 K (kcal/mol): -1667.214229393
Atomization free energy at 298.15 K (kcal/mol): -1530.722236767