Molecule SMILES: O=C1CCC2=CCOC12
Rotational constants A, B, C (GHz): 2.71796, 1.72442, 1.15389
Dipole moment mu (Debye): 4.0129
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1044.7262
Zero-point vibrational energy (Hartree): 0.136894
Internal energy at 0 K (Hartree): -421.847891
Internal energy at 298.15 K (Hartree): -421.840421
Enthalpy at 298.15 K (Hartree): -421.839477
Free energy at 298.15 K (Hartree): -421.880425
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1750.2135898051
Atomization energy at 298.15 K (kcal/mol): -1760.635886786
Atomization enthalpy at 298.15 K (kcal/mol): -1770.118802794
Atomization free energy at 298.15 K (kcal/mol): -1634.489007534