Molecule SMILES: Cc1c2c(c[nH]1)onn2
Rotational constants A, B, C (GHz): 3.3894, 1.64156, 1.11363
Dipole moment mu (Debye): 5.8346
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1010.437
Zero-point vibrational energy (Hartree): 0.101942
Internal energy at 0 K (Hartree): -432.854687
Internal energy at 298.15 K (Hartree): -432.847342
Enthalpy at 298.15 K (Hartree): -432.846398
Free energy at 298.15 K (Hartree): -432.88697
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1445.3414797
Atomization energy at 298.15 K (kcal/mol): -1453.175302056
Atomization enthalpy at 298.15 K (kcal/mol): -1460.8792300491
Atomization free energy at 298.15 K (kcal/mol): -1348.847538243