Molecule SMILES: c1c2c([nH]c1O)nn[nH]2
Rotational constants A, B, C (GHz): 5.46785, 1.2835, 1.03949
Dipole moment mu (Debye): 5.1926
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1033.9292
Zero-point vibrational energy (Hartree): 0.092218
Internal energy at 0 K (Hartree): -448.9281
Internal energy at 298.15 K (Hartree): -448.921188
Enthalpy at 298.15 K (Hartree): -448.920243
Free energy at 298.15 K (Hartree): -448.959122
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1342.804626573
Atomization energy at 298.15 K (kcal/mol): -1350.020980073
Atomization enthalpy at 298.15 K (kcal/mol): -1357.131284552
Atomization free energy at 298.15 K (kcal/mol): -1251.8967702341