Molecule SMILES: c12c([nH]nn1)nc([nH]2)O
Rotational constants A, B, C (GHz): 5.60261, 1.33232, 1.07636
Dipole moment mu (Debye): 3.7994
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 990.8957
Zero-point vibrational energy (Hartree): 0.08146
Internal energy at 0 K (Hartree): -464.992281
Internal energy at 298.15 K (Hartree): -464.985912
Enthalpy at 298.15 K (Hartree): -464.984968
Free energy at 298.15 K (Hartree): -465.022863
Heat capacity at 298.15 K (cal/mol K): 24.719
Atomization energy at 0 K (kcal/mol): -1234.474610358
Atomization energy at 298.15 K (kcal/mol): -1241.142520992
Atomization enthalpy at 298.15 K (kcal/mol): -1247.660456975
Atomization free energy at 298.15 K (kcal/mol): -1149.668024026