Molecule SMILES: Cc1c(cnnc1N)O
Rotational constants A, B, C (GHz): 2.33964, 1.84655, 1.04033
Dipole moment mu (Debye): 5.4832
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1088.6456
Zero-point vibrational energy (Hartree): 0.125332
Internal energy at 0 K (Hartree): -434.099298
Internal energy at 298.15 K (Hartree): -434.091101
Enthalpy at 298.15 K (Hartree): -434.090157
Free energy at 298.15 K (Hartree): -434.131747
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1598.494463785
Atomization energy at 298.15 K (kcal/mol): -1607.570753961
Atomization enthalpy at 298.15 K (kcal/mol): -1616.460673964
Atomization free energy at 298.15 K (kcal/mol): -1488.73372705