Molecule SMILES: OCC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.1618, 1.26585, 0.99549
Dipole moment mu (Debye): 1.2214
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1196.9374
Zero-point vibrational energy (Hartree): 0.160094
Internal energy at 0 K (Hartree): -423.013504
Internal energy at 298.15 K (Hartree): -423.005253
Enthalpy at 298.15 K (Hartree): -423.004309
Free energy at 298.15 K (Hartree): -423.046452
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1853.7946179081
Atomization energy at 298.15 K (kcal/mol): -1865.5039358481
Atomization enthalpy at 298.15 K (kcal/mol): -1876.172843866
Atomization free energy at 298.15 K (kcal/mol): -1724.958862591