Molecule SMILES: OC12CCC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.54599, 1.89872, 1.49122
Dipole moment mu (Debye): 3.0335
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 929.2565
Zero-point vibrational energy (Hartree): 0.137054
Internal energy at 0 K (Hartree): -421.829794
Internal energy at 298.15 K (Hartree): -421.822539
Enthalpy at 298.15 K (Hartree): -421.821595
Free energy at 298.15 K (Hartree): -421.861169
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1738.8575594321
Atomization energy at 298.15 K (kcal/mol): -1749.414770848
Atomization enthalpy at 298.15 K (kcal/mol): -1758.897686856
Atomization free energy at 298.15 K (kcal/mol): -1622.4056942301