Molecule SMILES: C(c1c(c([nH]n1)O)N)O
Rotational constants A, B, C (GHz): 3.0067, 1.27904, 0.94666
Dipole moment mu (Debye): 3.701
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1188.3317
Zero-point vibrational energy (Hartree): 0.125062
Internal energy at 0 K (Hartree): -471.203873
Internal energy at 298.15 K (Hartree): -471.194752
Enthalpy at 298.15 K (Hartree): -471.193807
Free energy at 298.15 K (Hartree): -471.237572
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1527.440364697
Atomization energy at 298.15 K (kcal/mol): -1535.936209048
Atomization enthalpy at 298.15 K (kcal/mol): -1544.825501542
Atomization free energy at 298.15 K (kcal/mol): -1418.20799054