Molecule SMILES: c1ccnc[nH]cnc1
Rotational constants A, B, C (GHz): 2.10084, 2.09621, 1.17693
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1028.6044
Zero-point vibrational energy (Hartree): 0.126815
Internal energy at 0 K (Hartree): -396.928178
Internal energy at 298.15 K (Hartree): -396.920635
Enthalpy at 298.15 K (Hartree): -396.919691
Free energy at 298.15 K (Hartree): -396.960246
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1627.790976468
Atomization energy at 298.15 K (kcal/mol): -1637.278285039
Atomization enthalpy at 298.15 K (kcal/mol): -1646.168205042
Atomization free energy at 298.15 K (kcal/mol): -1518.047182476