Molecule SMILES: Cc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.65083, 3.44963, 1.79343
Dipole moment mu (Debye): 2.6012
Isotropic polarizability alpha (Bohr^3): 55.6
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 668.6975
Zero-point vibrational energy (Hartree): 0.102517
Internal energy at 0 K (Hartree): -340.673964
Internal energy at 298.15 K (Hartree): -340.667071
Enthalpy at 298.15 K (Hartree): -340.666127
Free energy at 298.15 K (Hartree): -340.704955
Heat capacity at 298.15 K (cal/mol K): 24.472
Atomization energy at 0 K (kcal/mol): -1288.2364439331
Atomization energy at 298.15 K (kcal/mol): -1295.464720104
Atomization enthalpy at 298.15 K (kcal/mol): -1302.57690711
Atomization free energy at 298.15 K (kcal/mol): -1202.808623691