Molecule SMILES: COC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.27534, 1.35391, 1.08854
Dipole moment mu (Debye): 2.4665
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1154.3363
Zero-point vibrational energy (Hartree): 0.159818
Internal energy at 0 K (Hartree): -422.994897
Internal energy at 298.15 K (Hartree): -422.986754
Enthalpy at 298.15 K (Hartree): -422.98581
Free energy at 298.15 K (Hartree): -423.028083
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1842.1185579451
Atomization energy at 298.15 K (kcal/mol): -1853.8956468571
Atomization enthalpy at 298.15 K (kcal/mol): -1864.564554875
Atomization free energy at 298.15 K (kcal/mol): -1713.43214977