Molecule SMILES: c1c(c2cn[nH]c2[nH]1)O
Rotational constants A, B, C (GHz): 3.42312, 1.61126, 1.09577
Dipole moment mu (Debye): 2.5249
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1003.7615
Zero-point vibrational energy (Hartree): 0.103616
Internal energy at 0 K (Hartree): -432.880216
Internal energy at 298.15 K (Hartree): -432.872563
Enthalpy at 298.15 K (Hartree): -432.871619
Free energy at 298.15 K (Hartree): -432.912217
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1461.3611569611
Atomization energy at 298.15 K (kcal/mol): -1469.001706545
Atomization enthalpy at 298.15 K (kcal/mol): -1476.705634538
Atomization free energy at 298.15 K (kcal/mol): -1364.690257966