Molecule SMILES: ON=C1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.05375, 1.33051, 0.999
Dipole moment mu (Debye): 2.4066
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1111.808
Zero-point vibrational energy (Hartree): 0.099898
Internal energy at 0 K (Hartree): -473.781555
Internal energy at 298.15 K (Hartree): -473.774026
Enthalpy at 298.15 K (Hartree): -473.773082
Free energy at 298.15 K (Hartree): -473.813892
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1423.6497485881
Atomization energy at 298.15 K (kcal/mol): -1431.368109288
Atomization enthalpy at 298.15 K (kcal/mol): -1439.072037281
Atomization free energy at 298.15 K (kcal/mol): -1327.293859111