Molecule SMILES: c1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 9.31893, 3.50517, 2.55541
Dipole moment mu (Debye): 2.6547
Isotropic polarizability alpha (Bohr^3): 47.66
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 479.6864
Zero-point vibrational energy (Hartree): 0.087859
Internal energy at 0 K (Hartree): -281.480583
Internal energy at 298.15 K (Hartree): -281.475278
Enthalpy at 298.15 K (Hartree): -281.474334
Free energy at 298.15 K (Hartree): -281.509007
Heat capacity at 298.15 K (cal/mol K): 19.37
Atomization energy at 0 K (kcal/mol): -1058.807858371
Atomization energy at 298.15 K (kcal/mol): -1065.254885837
Atomization enthalpy at 298.15 K (kcal/mol): -1071.181708342
Atomization free energy at 298.15 K (kcal/mol): -987.52973857