Molecule SMILES: COC1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.38708, 1.60982, 1.38052
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1042.2514
Zero-point vibrational energy (Hartree): 0.159897
Internal energy at 0 K (Hartree): -423.00172
Internal energy at 298.15 K (Hartree): -422.993491
Enthalpy at 298.15 K (Hartree): -422.992547
Free energy at 298.15 K (Hartree): -423.034404
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1846.400051852
Atomization energy at 298.15 K (kcal/mol): -1858.12317499
Atomization enthalpy at 298.15 K (kcal/mol): -1868.792083008
Atomization free energy at 298.15 K (kcal/mol): -1717.3986341591