Molecule SMILES: CNc1c[nH]c(c1O)N
Rotational constants A, B, C (GHz): 3.07081, 1.21693, 0.92896
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1266.9172
Zero-point vibrational energy (Hartree): 0.148776
Internal energy at 0 K (Hartree): -435.275801
Internal energy at 298.15 K (Hartree): -435.266261
Enthalpy at 298.15 K (Hartree): -435.265317
Free energy at 298.15 K (Hartree): -435.310488
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1708.909064898
Atomization energy at 298.15 K (kcal/mol): -1718.919715975
Atomization enthalpy at 298.15 K (kcal/mol): -1728.995627988
Atomization free energy at 298.15 K (kcal/mol): -1587.181731533