Molecule SMILES: Cc1cc(cnc1O)N
Rotational constants A, B, C (GHz): 3.07591, 1.35826, 0.94869
Dipole moment mu (Debye): 2.2173
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1200.5186
Zero-point vibrational energy (Hartree): 0.137508
Internal energy at 0 K (Hartree): -418.084606
Internal energy at 298.15 K (Hartree): -418.0762
Enthalpy at 298.15 K (Hartree): -418.075255
Free energy at 298.15 K (Hartree): -418.117274
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1737.879272901
Atomization energy at 298.15 K (kcal/mol): -1747.713593949
Atomization enthalpy at 298.15 K (kcal/mol): -1757.1958824481
Atomization free energy at 298.15 K (kcal/mol): -1621.8785866701