Molecule SMILES: C1C=CC=CC=C1C=O
Rotational constants A, B, C (GHz): 3.34779, 1.27289, 0.98298
Dipole moment mu (Debye): 3.2494
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1175.5427
Zero-point vibrational energy (Hartree): 0.137541
Internal energy at 0 K (Hartree): -384.729332
Internal energy at 298.15 K (Hartree): -384.721747
Enthalpy at 298.15 K (Hartree): -384.720803
Free energy at 298.15 K (Hartree): -384.76145
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1812.492603037
Atomization energy at 298.15 K (kcal/mol): -1822.8433639921
Atomization enthalpy at 298.15 K (kcal/mol): -1832.32628
Atomization free energy at 298.15 K (kcal/mol): -1696.763000694