Molecule SMILES: CC12C(CO)C1OC2=O
Rotational constants A, B, C (GHz): 2.53337, 1.29309, 1.08485
Dipole moment mu (Debye): 3.4447
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1166.9349
Zero-point vibrational energy (Hartree): 0.134457
Internal energy at 0 K (Hartree): -458.955934
Internal energy at 298.15 K (Hartree): -458.947063
Enthalpy at 298.15 K (Hartree): -458.946119
Free energy at 298.15 K (Hartree): -458.989926
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1681.3356919291
Atomization energy at 298.15 K (kcal/mol): -1690.878221292
Atomization enthalpy at 298.15 K (kcal/mol): -1700.3611373001
Atomization free energy at 298.15 K (kcal/mol): -1566.2699941081