Molecule SMILES: Cc1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 3.34651, 2.0091, 1.27381
Dipole moment mu (Debye): 2.1063
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 913.5573
Zero-point vibrational energy (Hartree): 0.120276
Internal energy at 0 K (Hartree): -395.999682
Internal energy at 298.15 K (Hartree): -395.991728
Enthalpy at 298.15 K (Hartree): -395.990784
Free energy at 298.15 K (Hartree): -396.031664
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1439.832578189
Atomization energy at 298.15 K (kcal/mol): -1448.172172799
Atomization enthalpy at 298.15 K (kcal/mol): -1456.469724306
Atomization free energy at 298.15 K (kcal/mol): -1338.905913156