Molecule SMILES: CCOC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.04576, 0.99329, 0.88342
Dipole moment mu (Debye): 2.6382
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1366.9617
Zero-point vibrational energy (Hartree): 0.158433
Internal energy at 0 K (Hartree): -422.995331
Internal energy at 298.15 K (Hartree): -422.986756
Enthalpy at 298.15 K (Hartree): -422.985812
Free energy at 298.15 K (Hartree): -423.029396
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1842.3908968511
Atomization energy at 298.15 K (kcal/mol): -1853.896901875
Atomization enthalpy at 298.15 K (kcal/mol): -1864.565809893
Atomization free energy at 298.15 K (kcal/mol): -1714.2560690871