Molecule SMILES: Cc1nc2c[nH]cc2o1
Rotational constants A, B, C (GHz): 5.31515, 1.29934, 1.05091
Dipole moment mu (Debye): 2.1523
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1087.8934
Zero-point vibrational energy (Hartree): 0.115231
Internal energy at 0 K (Hartree): -416.855137
Internal energy at 298.15 K (Hartree): -416.84802
Enthalpy at 298.15 K (Hartree): -416.847076
Free energy at 298.15 K (Hartree): -416.88658
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1594.228030094
Atomization energy at 298.15 K (kcal/mol): -1603.0941047551
Atomization enthalpy at 298.15 K (kcal/mol): -1611.391028753
Atomization free energy at 298.15 K (kcal/mol): -1490.82960711