Molecule SMILES: c1cnccncc[nH]1
Rotational constants A, B, C (GHz): 2.09977, 2.01129, 1.10604
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 1066.4322
Zero-point vibrational energy (Hartree): 0.126577
Internal energy at 0 K (Hartree): -396.902768
Internal energy at 298.15 K (Hartree): -396.89514
Enthalpy at 298.15 K (Hartree): -396.894196
Free energy at 298.15 K (Hartree): -396.935249
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1611.845972778
Atomization energy at 298.15 K (kcal/mol): -1621.2799430841
Atomization enthalpy at 298.15 K (kcal/mol): -1630.169863087
Atomization free energy at 298.15 K (kcal/mol): -1502.361340003