Molecule SMILES: O=CCCC1C2COC12
Rotational constants A, B, C (GHz): 4.72767, 0.72226, 0.70216
Dipole moment mu (Debye): 3.3056
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1611.6896
Zero-point vibrational energy (Hartree): 0.15801
Internal energy at 0 K (Hartree): -422.984654
Internal energy at 298.15 K (Hartree): -422.975835
Enthalpy at 298.15 K (Hartree): -422.974891
Free energy at 298.15 K (Hartree): -423.019869
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1835.690983258
Atomization energy at 298.15 K (kcal/mol): -1847.0438760861
Atomization enthalpy at 298.15 K (kcal/mol): -1857.712784104
Atomization free energy at 298.15 K (kcal/mol): -1708.2777908441