Molecule SMILES: CCC12CC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.16226, 1.51263, 1.07436
Dipole moment mu (Debye): 3.2745
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1226.6609
Zero-point vibrational energy (Hartree): 0.180942
Internal energy at 0 K (Hartree): -387.100612
Internal energy at 298.15 K (Hartree): -387.091085
Enthalpy at 298.15 K (Hartree): -387.090141
Free energy at 298.15 K (Hartree): -387.134981
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -2044.7889047291
Atomization energy at 298.15 K (kcal/mol): -2057.4752541821
Atomization enthalpy at 298.15 K (kcal/mol): -2069.33015421
Atomization free energy at 298.15 K (kcal/mol): -1903.7299016011