Molecule SMILES: CCn1cccc1O
Rotational constants A, B, C (GHz): 3.30133, 1.9245, 1.33936
Dipole moment mu (Debye): 1.2249
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 936.6269
Zero-point vibrational energy (Hartree): 0.142668
Internal energy at 0 K (Hartree): -363.897404
Internal energy at 298.15 K (Hartree): -363.889302
Enthalpy at 298.15 K (Hartree): -363.888357
Free energy at 298.15 K (Hartree): -363.930159
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1672.860555375
Atomization energy at 298.15 K (kcal/mol): -1682.885639159
Atomization enthalpy at 298.15 K (kcal/mol): -1692.368555167
Atomization free energy at 298.15 K (kcal/mol): -1559.664206865