Molecule SMILES: Cn1cccc1OC
Rotational constants A, B, C (GHz): 3.33917, 1.97806, 1.26212
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 959.0704
Zero-point vibrational energy (Hartree): 0.142476
Internal energy at 0 K (Hartree): -363.885041
Internal energy at 298.15 K (Hartree): -363.876753
Enthalpy at 298.15 K (Hartree): -363.875809
Free energy at 298.15 K (Hartree): -363.918384
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1665.1026616081
Atomization energy at 298.15 K (kcal/mol): -1675.011028718
Atomization enthalpy at 298.15 K (kcal/mol): -1684.494572235
Atomization free energy at 298.15 K (kcal/mol): -1552.27528839