Molecule SMILES: OC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.99339, 2.45334, 1.79508
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 778.3266
Zero-point vibrational energy (Hartree): 0.131389
Internal energy at 0 K (Hartree): -383.728636
Internal energy at 298.15 K (Hartree): -383.721927
Enthalpy at 298.15 K (Hartree): -383.720983
Free energy at 298.15 K (Hartree): -383.759203
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1579.228054958
Atomization energy at 298.15 K (kcal/mol): -1589.238706035
Atomization enthalpy at 298.15 K (kcal/mol): -1598.129253547
Atomization free energy at 298.15 K (kcal/mol): -1471.396280889