Molecule SMILES: c1c2c([nH]c1O)[nH]nn2
Rotational constants A, B, C (GHz): 5.4653, 1.27727, 1.03531
Dipole moment mu (Debye): 5.5321
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1037.3863
Zero-point vibrational energy (Hartree): 0.09148
Internal energy at 0 K (Hartree): -448.919228
Internal energy at 298.15 K (Hartree): -448.911952
Enthalpy at 298.15 K (Hartree): -448.911008
Free energy at 298.15 K (Hartree): -448.95085
Heat capacity at 298.15 K (cal/mol K): 27.222
Atomization energy at 0 K (kcal/mol): -1337.237366725
Atomization energy at 298.15 K (kcal/mol): -1344.225306949
Atomization enthalpy at 298.15 K (kcal/mol): -1351.336238937
Atomization free energy at 298.15 K (kcal/mol): -1246.706015786