Molecule SMILES: C1COC2(O1)CC=CC2
Rotational constants A, B, C (GHz): 3.78468, 1.28259, 1.24409
Dipole moment mu (Debye): 0.9962
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1088.3696
Zero-point vibrational energy (Hartree): 0.160406
Internal energy at 0 K (Hartree): -423.041857
Internal energy at 298.15 K (Hartree): -423.034105
Enthalpy at 298.15 K (Hartree): -423.033161
Free energy at 298.15 K (Hartree): -423.075113
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1871.5863805851
Atomization energy at 298.15 K (kcal/mol): -1883.6088255161
Atomization enthalpy at 298.15 K (kcal/mol): -1894.277733534
Atomization free energy at 298.15 K (kcal/mol): -1742.9438980401