Molecule SMILES: c1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 4.00482, 3.27501, 1.81907
Dipole moment mu (Debye): 2.2162
Isotropic polarizability alpha (Bohr^3): 51.4
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 641.2727
Zero-point vibrational energy (Hartree): 0.09295
Internal energy at 0 K (Hartree): -356.702115
Internal energy at 298.15 K (Hartree): -356.695943
Enthalpy at 298.15 K (Hartree): -356.694998
Free energy at 298.15 K (Hartree): -356.731808
Heat capacity at 298.15 K (cal/mol K): 23.1
Atomization energy at 0 K (kcal/mol): -1157.297278448
Atomization energy at 298.15 K (kcal/mol): -1164.088808355
Atomization enthalpy at 298.15 K (kcal/mol): -1170.607371847
Atomization free energy at 298.15 K (kcal/mol): -1077.432325491