Molecule SMILES: COC1C=CC(=O)C1C
Rotational constants A, B, C (GHz): 3.17664, 1.21783, 0.94475
Dipole moment mu (Debye): 3.9061
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1254.7101
Zero-point vibrational energy (Hartree): 0.158309
Internal energy at 0 K (Hartree): -423.049963
Internal energy at 298.15 K (Hartree): -423.040752
Enthalpy at 298.15 K (Hartree): -423.039808
Free energy at 298.15 K (Hartree): -423.084967
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1876.6729685391
Atomization energy at 298.15 K (kcal/mol): -1887.7798778391
Atomization enthalpy at 298.15 K (kcal/mol): -1898.448785857
Atomization free energy at 298.15 K (kcal/mol): -1749.1273717261