Molecule SMILES: Cc1cncc(c1C)N
Rotational constants A, B, C (GHz): 2.26104, 1.78487, 1.01106
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1174.5559
Zero-point vibrational energy (Hartree): 0.160717
Internal energy at 0 K (Hartree): -382.14302
Internal energy at 298.15 K (Hartree): -382.134214
Enthalpy at 298.15 K (Hartree): -382.13327
Free energy at 298.15 K (Hartree): -382.176011
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1910.867816476
Atomization energy at 298.15 K (kcal/mol): -1922.228866921
Atomization enthalpy at 298.15 K (kcal/mol): -1932.897774939
Atomization free energy at 298.15 K (kcal/mol): -1781.9548775521