Molecule SMILES: COC1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.35929, 1.67292, 1.30361
Dipole moment mu (Debye): 2.9605
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1030.7364
Zero-point vibrational energy (Hartree): 0.136023
Internal energy at 0 K (Hartree): -421.826732
Internal energy at 298.15 K (Hartree): -421.818801
Enthalpy at 298.15 K (Hartree): -421.817856
Free energy at 298.15 K (Hartree): -421.859459
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1736.9361268741
Atomization energy at 298.15 K (kcal/mol): -1747.0691422061
Atomization enthalpy at 298.15 K (kcal/mol): -1756.551430705
Atomization free energy at 298.15 K (kcal/mol): -1621.3326538401