Molecule SMILES: c1c[nH]c2c1c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.55639, 1.61127, 1.10962
Dipole moment mu (Debye): 3.4701
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 998.1335
Zero-point vibrational energy (Hartree): 0.104529
Internal energy at 0 K (Hartree): -432.891054
Internal energy at 298.15 K (Hartree): -432.884092
Enthalpy at 298.15 K (Hartree): -432.883148
Free energy at 298.15 K (Hartree): -432.922042
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1468.162099503
Atomization energy at 298.15 K (kcal/mol): -1476.236257806
Atomization enthalpy at 298.15 K (kcal/mol): -1483.940185799
Atomization free energy at 298.15 K (kcal/mol): -1370.855533891