Molecule SMILES: CC1C(CO)C2CC12C
Rotational constants A, B, C (GHz): 2.92761, 1.158, 0.99233
Dipole moment mu (Debye): 1.0613
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1313.4685
Zero-point vibrational energy (Hartree): 0.204661
Internal energy at 0 K (Hartree): -388.264381
Internal energy at 298.15 K (Hartree): -388.254426
Enthalpy at 298.15 K (Hartree): -388.253481
Free energy at 298.15 K (Hartree): -388.298675
Heat capacity at 298.15 K (cal/mol K): 37.817
Atomization energy at 0 K (kcal/mol): -2147.2128062361
Atomization energy at 298.15 K (kcal/mol): -2161.4076873251
Atomization enthalpy at 298.15 K (kcal/mol): -2174.447951854
Atomization free energy at 298.15 K (kcal/mol): -1992.735778161