Molecule SMILES: O=C1C=CCC2COC12
Rotational constants A, B, C (GHz): 2.33868, 1.94959, 1.25885
Dipole moment mu (Debye): 4.8312
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1000.4006
Zero-point vibrational energy (Hartree): 0.137823
Internal energy at 0 K (Hartree): -421.833629
Internal energy at 298.15 K (Hartree): -421.826286
Enthalpy at 298.15 K (Hartree): -421.825341
Free energy at 298.15 K (Hartree): -421.865917
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1741.264056447
Atomization energy at 298.15 K (kcal/mol): -1751.766047071
Atomization enthalpy at 298.15 K (kcal/mol): -1761.24833557
Atomization free energy at 298.15 K (kcal/mol): -1625.3851069621