Molecule SMILES: CC(=O)C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.31606, 1.33103, 1.27507
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1081.1401
Zero-point vibrational energy (Hartree): 0.15873
Internal energy at 0 K (Hartree): -385.860517
Internal energy at 298.15 K (Hartree): -385.852292
Enthalpy at 298.15 K (Hartree): -385.851348
Free energy at 298.15 K (Hartree): -385.894434
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1894.4697512881
Atomization energy at 298.15 K (kcal/mol): -1906.196011971
Atomization enthalpy at 298.15 K (kcal/mol): -1916.864919989
Atomization free energy at 298.15 K (kcal/mol): -1766.498075864