Molecule SMILES: COc1coccc1=O
Rotational constants A, B, C (GHz): 2.64117, 1.57614, 0.99334
Dipole moment mu (Debye): 4.2983
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1125.9454
Zero-point vibrational energy (Hartree): 0.113249
Internal energy at 0 K (Hartree): -457.789845
Internal energy at 298.15 K (Hartree): -457.782162
Enthalpy at 298.15 K (Hartree): -457.781217
Free energy at 298.15 K (Hartree): -457.822213
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1577.4559695421
Atomization energy at 298.15 K (kcal/mol): -1585.966874109
Atomization enthalpy at 298.15 K (kcal/mol): -1594.263170598
Atomization free energy at 298.15 K (kcal/mol): -1474.742158877