Molecule SMILES: CC12OC(=O)C1C2C=O
Rotational constants A, B, C (GHz): 2.2347, 1.50728, 1.06025
Dipole moment mu (Debye): 4.2335
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1122.5184
Zero-point vibrational energy (Hartree): 0.110298
Internal energy at 0 K (Hartree): -457.772175
Internal energy at 298.15 K (Hartree): -457.76395
Enthalpy at 298.15 K (Hartree): -457.763006
Free energy at 298.15 K (Hartree): -457.805357
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1566.3678855121
Atomization energy at 298.15 K (kcal/mol): -1574.538680201
Atomization enthalpy at 298.15 K (kcal/mol): -1582.835604199
Atomization free energy at 298.15 K (kcal/mol): -1464.164867173