Molecule SMILES: O=CC1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.07158, 1.10199, 0.94064
Dipole moment mu (Debye): 1.6246
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1217.202
Zero-point vibrational energy (Hartree): 0.135732
Internal energy at 0 K (Hartree): -421.800074
Internal energy at 298.15 K (Hartree): -421.792294
Enthalpy at 298.15 K (Hartree): -421.79135
Free energy at 298.15 K (Hartree): -421.833055
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1720.2079919521
Atomization energy at 298.15 K (kcal/mol): -1730.4357611431
Atomization enthalpy at 298.15 K (kcal/mol): -1739.9186771511
Atomization free energy at 298.15 K (kcal/mol): -1604.763906204