Molecule SMILES: CC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.83476, 1.58826, 1.34585
Dipole moment mu (Debye): 2.3524
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 976.8319
Zero-point vibrational energy (Hartree): 0.153524
Internal energy at 0 K (Hartree): -347.840594
Internal energy at 298.15 K (Hartree): -347.832406
Enthalpy at 298.15 K (Hartree): -347.831461
Free energy at 298.15 K (Hartree): -347.87444
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1785.815940429
Atomization energy at 298.15 K (kcal/mol): -1796.676238692
Atomization enthalpy at 298.15 K (kcal/mol): -1806.752150705
Atomization free energy at 298.15 K (kcal/mol): -1666.926830271