Molecule SMILES: CN=c1[nH]c(c(o1)O)N
Rotational constants A, B, C (GHz): 3.3333, 1.17555, 0.87929
Dipole moment mu (Debye): 3.2413
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1276.6409
Zero-point vibrational energy (Hartree): 0.123599
Internal energy at 0 K (Hartree): -471.208473
Internal energy at 298.15 K (Hartree): -471.199115
Enthalpy at 298.15 K (Hartree): -471.19817
Free energy at 298.15 K (Hartree): -471.242787
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1530.326906097
Atomization energy at 298.15 K (kcal/mol): -1538.674030815
Atomization enthalpy at 298.15 K (kcal/mol): -1547.563323309
Atomization free energy at 298.15 K (kcal/mol): -1421.480449975