Molecule SMILES: CCC1(CC1C)C(C)=O
Rotational constants A, B, C (GHz): 1.80629, 1.44058, 1.04269
Dipole moment mu (Debye): 2.753
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1323.4764
Zero-point vibrational energy (Hartree): 0.203193
Internal energy at 0 K (Hartree): -388.312699
Internal energy at 298.15 K (Hartree): -388.302076
Enthalpy at 298.15 K (Hartree): -388.301132
Free energy at 298.15 K (Hartree): -388.348177
Heat capacity at 298.15 K (cal/mol K): 39.307
Atomization energy at 0 K (kcal/mol): -2177.5327860981
Atomization energy at 298.15 K (kcal/mol): -2191.3084911751
Atomization enthalpy at 298.15 K (kcal/mol): -2204.349383213
Atomization free energy at 298.15 K (kcal/mol): -2023.7987286791