Molecule SMILES: CCC1C2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.62512, 1.212, 1.03345
Dipole moment mu (Debye): 3.1657
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1280.5973
Zero-point vibrational energy (Hartree): 0.181519
Internal energy at 0 K (Hartree): -387.069021
Internal energy at 298.15 K (Hartree): -387.059705
Enthalpy at 298.15 K (Hartree): -387.058761
Free energy at 298.15 K (Hartree): -387.10321
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -2024.9652679101
Atomization energy at 298.15 K (kcal/mol): -2037.7840217621
Atomization enthalpy at 298.15 K (kcal/mol): -2049.63892179
Atomization free energy at 298.15 K (kcal/mol): -1883.7933131621