Molecule SMILES: c1c2c(cn[nH]2)[nH]c1O
Rotational constants A, B, C (GHz): 5.40829, 1.25342, 1.01758
Dipole moment mu (Debye): 3.4131
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1068.3111
Zero-point vibrational energy (Hartree): 0.104288
Internal energy at 0 K (Hartree): -432.891224
Internal energy at 298.15 K (Hartree): -432.883998
Enthalpy at 298.15 K (Hartree): -432.883054
Free energy at 298.15 K (Hartree): -432.922533
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1468.2687760331
Atomization energy at 298.15 K (kcal/mol): -1476.17727196
Atomization enthalpy at 298.15 K (kcal/mol): -1483.881199953
Atomization free energy at 298.15 K (kcal/mol): -1371.16364081