Molecule SMILES: CNc1c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 1.99293, 1.76414, 0.99071
Dipole moment mu (Debye): 1.5059
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.1628
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1184.8908
Zero-point vibrational energy (Hartree): 0.148463
Internal energy at 0 K (Hartree): -435.276795
Internal energy at 298.15 K (Hartree): -435.26718
Enthalpy at 298.15 K (Hartree): -435.266236
Free energy at 298.15 K (Hartree): -435.310802
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -1709.532808844
Atomization energy at 298.15 K (kcal/mol): -1719.496396746
Atomization enthalpy at 298.15 K (kcal/mol): -1729.572308759
Atomization free energy at 298.15 K (kcal/mol): -1587.378769359