Molecule SMILES: c1c[nH]c2c1[nH]c(n2)O
Rotational constants A, B, C (GHz): 5.32441, 1.30762, 1.0498
Dipole moment mu (Debye): 0.3599
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1047.4656
Zero-point vibrational energy (Hartree): 0.104622
Internal energy at 0 K (Hartree): -432.919425
Internal energy at 298.15 K (Hartree): -432.912439
Enthalpy at 298.15 K (Hartree): -432.911494
Free energy at 298.15 K (Hartree): -432.950438
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -1485.965157342
Atomization energy at 298.15 K (kcal/mol): -1494.0242554291
Atomization enthalpy at 298.15 K (kcal/mol): -1501.727555913
Atomization free energy at 298.15 K (kcal/mol): -1388.674279455