Molecule SMILES: O=C1CC=C2CCOC12
Rotational constants A, B, C (GHz): 2.90171, 1.65869, 1.15212
Dipole moment mu (Debye): 3.8291
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1044.5838
Zero-point vibrational energy (Hartree): 0.137252
Internal energy at 0 K (Hartree): -421.848222
Internal energy at 298.15 K (Hartree): -421.84089
Enthalpy at 298.15 K (Hartree): -421.839945
Free energy at 298.15 K (Hartree): -421.880324
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1750.4212952841
Atomization energy at 298.15 K (kcal/mol): -1760.9301885071
Atomization enthalpy at 298.15 K (kcal/mol): -1770.412477006
Atomization free energy at 298.15 K (kcal/mol): -1634.4256291251