Molecule SMILES: Cc1c(c([nH]c1O)O)N
Rotational constants A, B, C (GHz): 2.28677, 1.56567, 0.93945
Dipole moment mu (Debye): 0.3979
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.1583
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1198.9083
Zero-point vibrational energy (Hartree): 0.134655
Internal energy at 0 K (Hartree): -455.165414
Internal energy at 298.15 K (Hartree): -455.155364
Enthalpy at 298.15 K (Hartree): -455.15442
Free energy at 298.15 K (Hartree): -455.199694
Heat capacity at 298.15 K (cal/mol K): 36.364
Atomization energy at 0 K (kcal/mol): -1651.91116741
Atomization energy at 298.15 K (kcal/mol): -1660.713236153
Atomization enthalpy at 298.15 K (kcal/mol): -1670.196152161
Atomization free energy at 298.15 K (kcal/mol): -1536.6660020151