Molecule SMILES: CN=c1nccccn1
Rotational constants A, B, C (GHz): 3.03846, 1.4956, 1.1795
Dipole moment mu (Debye): 4.6147
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 1067.5529
Zero-point vibrational energy (Hartree): 0.125303
Internal energy at 0 K (Hartree): -396.933383
Internal energy at 298.15 K (Hartree): -396.925499
Enthalpy at 298.15 K (Hartree): -396.924555
Free energy at 298.15 K (Hartree): -396.966085
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1631.057160813
Atomization energy at 298.15 K (kcal/mol): -1640.330488815
Atomization enthalpy at 298.15 K (kcal/mol): -1649.220408818
Atomization free energy at 298.15 K (kcal/mol): -1521.711207527