Molecule SMILES: CC(C)C1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.70879, 1.18638, 1.03582
Dipole moment mu (Debye): 3.2136
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1272.1579
Zero-point vibrational energy (Hartree): 0.181351
Internal energy at 0 K (Hartree): -387.090028
Internal energy at 298.15 K (Hartree): -387.080868
Enthalpy at 298.15 K (Hartree): -387.079924
Free energy at 298.15 K (Hartree): -387.124224
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -2038.1473494731
Atomization energy at 298.15 K (kcal/mol): -2051.0639947291
Atomization enthalpy at 298.15 K (kcal/mol): -2062.918894757
Atomization free energy at 298.15 K (kcal/mol): -1896.9797872881