Molecule SMILES: O=COC1CCCC=C1
Rotational constants A, B, C (GHz): 4.41722, 0.87028, 0.76427
Dipole moment mu (Debye): 4.5099
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1473.7479
Zero-point vibrational energy (Hartree): 0.159982
Internal energy at 0 K (Hartree): -423.069208
Internal energy at 298.15 K (Hartree): -423.060712
Enthalpy at 298.15 K (Hartree): -423.059767
Free energy at 298.15 K (Hartree): -423.103551
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1888.7493792441
Atomization energy at 298.15 K (kcal/mol): -1900.3049574791
Atomization enthalpy at 298.15 K (kcal/mol): -1910.973237988
Atomization free energy at 298.15 K (kcal/mol): -1760.788998982