Molecule SMILES: CCC1(C)C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.37369, 1.38881, 1.11793
Dipole moment mu (Debye): 3.3157
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1203.8866
Zero-point vibrational energy (Hartree): 0.181129
Internal energy at 0 K (Hartree): -387.090443
Internal energy at 298.15 K (Hartree): -387.081196
Enthalpy at 298.15 K (Hartree): -387.080252
Free energy at 298.15 K (Hartree): -387.124549
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -2038.4077657081
Atomization energy at 298.15 K (kcal/mol): -2051.2698176811
Atomization enthalpy at 298.15 K (kcal/mol): -2063.124717709
Atomization free energy at 298.15 K (kcal/mol): -1897.1837277131