Molecule SMILES: Cc1cc(n(c1)C)O
Rotational constants A, B, C (GHz): 3.95923, 1.64525, 1.17954
Dipole moment mu (Debye): 1.0374
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1016.5794
Zero-point vibrational energy (Hartree): 0.141555
Internal energy at 0 K (Hartree): -363.899921
Internal energy at 298.15 K (Hartree): -363.891181
Enthalpy at 298.15 K (Hartree): -363.890236
Free energy at 298.15 K (Hartree): -363.933213
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1674.439995528
Atomization energy at 298.15 K (kcal/mol): -1684.0647285701
Atomization enthalpy at 298.15 K (kcal/mol): -1693.547644578
Atomization free energy at 298.15 K (kcal/mol): -1561.580619351