Molecule SMILES: c1c2c([nH]cn2)[nH]c1O
Rotational constants A, B, C (GHz): 5.30023, 1.28158, 1.03314
Dipole moment mu (Debye): 3.827
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.1726
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1058.1073
Zero-point vibrational energy (Hartree): 0.103773
Internal energy at 0 K (Hartree): -432.899583
Internal energy at 298.15 K (Hartree): -432.892302
Enthalpy at 298.15 K (Hartree): -432.891358
Free energy at 298.15 K (Hartree): -432.930976
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1473.5141237641
Atomization energy at 298.15 K (kcal/mol): -1481.388106696
Atomization enthalpy at 298.15 K (kcal/mol): -1489.092034689
Atomization free energy at 298.15 K (kcal/mol): -1376.4616992971