Molecule SMILES: C1Cc2c(nc([nH]2)O)C1
Rotational constants A, B, C (GHz): 4.59027, 1.21386, 0.97971
Dipole moment mu (Debye): 2.04
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1170.4523
Zero-point vibrational energy (Hartree): 0.139634
Internal energy at 0 K (Hartree): -418.060613
Internal energy at 298.15 K (Hartree): -418.053157
Enthalpy at 298.15 K (Hartree): -418.052213
Free energy at 298.15 K (Hartree): -418.092438
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1722.823449464
Atomization energy at 298.15 K (kcal/mol): -1733.2539040621
Atomization enthalpy at 298.15 K (kcal/mol): -1742.73682007
Atomization free energy at 298.15 K (kcal/mol): -1606.2937731461