Molecule SMILES: CCC1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.0708, 0.92841, 0.79367
Dipole moment mu (Debye): 3.8577
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1473.538
Zero-point vibrational energy (Hartree): 0.183333
Internal energy at 0 K (Hartree): -387.138559
Internal energy at 298.15 K (Hartree): -387.129649
Enthalpy at 298.15 K (Hartree): -387.128705
Free energy at 298.15 K (Hartree): -387.172432
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -2068.6009887521
Atomization energy at 298.15 K (kcal/mol): -2081.6745112581
Atomization enthalpy at 298.15 K (kcal/mol): -2093.529411286
Atomization free energy at 298.15 K (kcal/mol): -1927.2307411601