Molecule SMILES: CC(=O)C12CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.58958, 1.44471, 1.2137
Dipole moment mu (Debye): 2.9676
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1082.121
Zero-point vibrational energy (Hartree): 0.134539
Internal energy at 0 K (Hartree): -421.814279
Internal energy at 298.15 K (Hartree): -421.805851
Enthalpy at 298.15 K (Hartree): -421.804907
Free energy at 298.15 K (Hartree): -421.848101
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1729.1217572971
Atomization energy at 298.15 K (kcal/mol): -1738.9429006561
Atomization enthalpy at 298.15 K (kcal/mol): -1748.425816664
Atomization free energy at 298.15 K (kcal/mol): -1614.205406618