Molecule SMILES: Cc1c(c([nH]c1N)O)O
Rotational constants A, B, C (GHz): 2.30925, 1.55083, 0.93998
Dipole moment mu (Debye): 1.5284
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.1673
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1202.505
Zero-point vibrational energy (Hartree): 0.134712
Internal energy at 0 K (Hartree): -455.166756
Internal energy at 298.15 K (Hartree): -455.156703
Enthalpy at 298.15 K (Hartree): -455.155759
Free energy at 298.15 K (Hartree): -455.201251
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -1652.753284488
Atomization energy at 298.15 K (kcal/mol): -1661.553470704
Atomization enthalpy at 298.15 K (kcal/mol): -1671.036386712
Atomization free energy at 298.15 K (kcal/mol): -1537.643033528