Molecule SMILES: CC(C)C12CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.34671, 1.07209, 0.96867
Dipole moment mu (Debye): 3.613
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1310.3306
Zero-point vibrational energy (Hartree): 0.181234
Internal energy at 0 K (Hartree): -387.093515
Internal energy at 298.15 K (Hartree): -387.084329
Enthalpy at 298.15 K (Hartree): -387.083385
Free energy at 298.15 K (Hartree): -387.127518
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -2040.3354733561
Atomization energy at 298.15 K (kcal/mol): -2053.2358033781
Atomization enthalpy at 298.15 K (kcal/mol): -2065.090703406
Atomization free energy at 298.15 K (kcal/mol): -1899.0468019341