Molecule SMILES: CC1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.51034, 1.47149, 1.17743
Dipole moment mu (Debye): 3.7253
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1027.8905
Zero-point vibrational energy (Hartree): 0.15487
Internal energy at 0 K (Hartree): -347.85137
Internal energy at 298.15 K (Hartree): -347.843824
Enthalpy at 298.15 K (Hartree): -347.84288
Free energy at 298.15 K (Hartree): -347.883136
Heat capacity at 298.15 K (cal/mol K): 28.926
Atomization energy at 0 K (kcal/mol): -1792.577977413
Atomization energy at 298.15 K (kcal/mol): -1803.8411364541
Atomization enthalpy at 298.15 K (kcal/mol): -1813.917675976
Atomization free energy at 298.15 K (kcal/mol): -1672.383648535