Molecule SMILES: c1c2c(co1)nc([nH]2)N
Rotational constants A, B, C (GHz): 5.40964, 1.2881, 1.04244
Dipole moment mu (Debye): 4.0189
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1057.5589
Zero-point vibrational energy (Hartree): 0.104627
Internal energy at 0 K (Hartree): -432.900319
Internal energy at 298.15 K (Hartree): -432.893551
Enthalpy at 298.15 K (Hartree): -432.892607
Free energy at 298.15 K (Hartree): -432.931103
Heat capacity at 298.15 K (cal/mol K): 27.175
Atomization energy at 0 K (kcal/mol): -1473.975970388
Atomization energy at 298.15 K (kcal/mol): -1482.171865437
Atomization enthalpy at 298.15 K (kcal/mol): -1489.87579343
Atomization free energy at 298.15 K (kcal/mol): -1376.54139294