Molecule SMILES: Cn1c(ccc1O)N
Rotational constants A, B, C (GHz): 3.40127, 2.06453, 1.30387
Dipole moment mu (Debye): 0.3023
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 905.9197
Zero-point vibrational energy (Hartree): 0.130813
Internal energy at 0 K (Hartree): -379.945822
Internal energy at 298.15 K (Hartree): -379.937272
Enthalpy at 298.15 K (Hartree): -379.936327
Free energy at 298.15 K (Hartree): -379.979186
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1554.639114793
Atomization energy at 298.15 K (kcal/mol): -1563.493894292
Atomization enthalpy at 298.15 K (kcal/mol): -1572.383814295
Atomization free energy at 298.15 K (kcal/mol): -1448.202293231