Molecule SMILES: CC1CC(=O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.88144, 1.64243, 0.95034
Dipole moment mu (Debye): 3.7183
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1241.2828
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -423.088651
Internal energy at 298.15 K (Hartree): -423.080001
Enthalpy at 298.15 K (Hartree): -423.079056
Free energy at 298.15 K (Hartree): -423.122232
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1900.9500367311
Atomization energy at 298.15 K (kcal/mol): -1912.40897858
Atomization enthalpy at 298.15 K (kcal/mol): -1923.077259089
Atomization free energy at 298.15 K (kcal/mol): -1772.511494611