Molecule SMILES: OC1C(O)C11CCC=C1
Rotational constants A, B, C (GHz): 2.97478, 1.19197, 1.18473
Dipole moment mu (Debye): 1.7921
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1157.4235
Zero-point vibrational energy (Hartree): 0.15945
Internal energy at 0 K (Hartree): -423.010381
Internal energy at 298.15 K (Hartree): -423.001836
Enthalpy at 298.15 K (Hartree): -423.000892
Free energy at 298.15 K (Hartree): -423.043679
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1851.8349073011
Atomization energy at 298.15 K (kcal/mol): -1863.359737595
Atomization enthalpy at 298.15 K (kcal/mol): -1874.028645613
Atomization free energy at 298.15 K (kcal/mol): -1723.218780134