Molecule SMILES: c1c2c([nH]c1O)nc[nH]2
Rotational constants A, B, C (GHz): 5.31698, 1.28502, 1.0349
Dipole moment mu (Debye): 3.22
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1056.2629
Zero-point vibrational energy (Hartree): 0.10405
Internal energy at 0 K (Hartree): -432.909744
Internal energy at 298.15 K (Hartree): -432.902495
Enthalpy at 298.15 K (Hartree): -432.901551
Free energy at 298.15 K (Hartree): -432.941066
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1479.890242713
Atomization energy at 298.15 K (kcal/mol): -1487.7843059331
Atomization enthalpy at 298.15 K (kcal/mol): -1495.488233926
Atomization free energy at 298.15 K (kcal/mol): -1382.7932651071