Molecule SMILES: Cc1cc(cn1C)O
Rotational constants A, B, C (GHz): 3.84117, 1.65428, 1.17351
Dipole moment mu (Debye): 2.0076
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1010.4406
Zero-point vibrational energy (Hartree): 0.141607
Internal energy at 0 K (Hartree): -363.896836
Internal energy at 298.15 K (Hartree): -363.888163
Enthalpy at 298.15 K (Hartree): -363.887219
Free energy at 298.15 K (Hartree): -363.930107
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1672.504130263
Atomization energy at 298.15 K (kcal/mol): -1682.170906408
Atomization enthalpy at 298.15 K (kcal/mol): -1691.654449925
Atomization free energy at 298.15 K (kcal/mol): -1559.631576397