Molecule SMILES: CNc1c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 1.98677, 1.80614, 1.00044
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1160.041
Zero-point vibrational energy (Hartree): 0.137682
Internal energy at 0 K (Hartree): -451.328565
Internal energy at 298.15 K (Hartree): -451.319419
Enthalpy at 298.15 K (Hartree): -451.318475
Free energy at 298.15 K (Hartree): -451.362223
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1593.41477843
Atomization energy at 298.15 K (kcal/mol): -1602.7834878
Atomization enthalpy at 298.15 K (kcal/mol): -1612.266403808
Atomization free energy at 298.15 K (kcal/mol): -1477.419112271