Molecule SMILES: CC1CC(C=O)C11CC1
Rotational constants A, B, C (GHz): 2.45934, 1.28046, 0.99195
Dipole moment mu (Debye): 3.0062
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1271.4539
Zero-point vibrational energy (Hartree): 0.181183
Internal energy at 0 K (Hartree): -387.079429
Internal energy at 298.15 K (Hartree): -387.07018
Enthalpy at 298.15 K (Hartree): -387.069236
Free energy at 298.15 K (Hartree): -387.114112
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -2031.4963815821
Atomization energy at 298.15 K (kcal/mol): -2044.3571785371
Atomization enthalpy at 298.15 K (kcal/mol): -2056.212078565
Atomization free energy at 298.15 K (kcal/mol): -1890.63441628