Molecule SMILES: CC12OC1C(=O)C21CO1
Rotational constants A, B, C (GHz): 2.24357, 1.90669, 1.25715
Dipole moment mu (Debye): 2.9371
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 996.4312
Zero-point vibrational energy (Hartree): 0.109795
Internal energy at 0 K (Hartree): -457.70788
Internal energy at 298.15 K (Hartree): -457.699809
Enthalpy at 298.15 K (Hartree): -457.698864
Free energy at 298.15 K (Hartree): -457.740522
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1526.0221943571
Atomization energy at 298.15 K (kcal/mol): -1534.2896254321
Atomization enthalpy at 298.15 K (kcal/mol): -1542.5859219211
Atomization free energy at 298.15 K (kcal/mol): -1423.480321158