Molecule SMILES: OC1CC11CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.4676, 1.15596, 0.98991
Dipole moment mu (Debye): 5.0422
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1193.7736
Zero-point vibrational energy (Hartree): 0.135572
Internal energy at 0 K (Hartree): -421.843044
Internal energy at 298.15 K (Hartree): -421.83498
Enthalpy at 298.15 K (Hartree): -421.834036
Free energy at 298.15 K (Hartree): -421.875807
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1747.1720536821
Atomization energy at 298.15 K (kcal/mol): -1757.221610317
Atomization enthalpy at 298.15 K (kcal/mol): -1766.7045263251
Atomization free energy at 298.15 K (kcal/mol): -1631.5911709721