Molecule SMILES: COCC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.03435, 0.98452, 0.88092
Dipole moment mu (Debye): 0.9824
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1358.1401
Zero-point vibrational energy (Hartree): 0.15904
Internal energy at 0 K (Hartree): -422.995915
Internal energy at 298.15 K (Hartree): -422.987439
Enthalpy at 298.15 K (Hartree): -422.986494
Free energy at 298.15 K (Hartree): -423.029625
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1842.7573621071
Atomization energy at 298.15 K (kcal/mol): -1854.3254905221
Atomization enthalpy at 298.15 K (kcal/mol): -1864.993771031
Atomization free energy at 298.15 K (kcal/mol): -1714.3997686481