Molecule SMILES: CC(CO)COC(N)=O
Rotational constants A, B, C (GHz): 4.37221, 0.66111, 0.60727
Dipole moment mu (Debye): 1.3357
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1814.4655
Zero-point vibrational energy (Hartree): 0.168842
Internal energy at 0 K (Hartree): -477.465101
Internal energy at 298.15 K (Hartree): -477.45419
Enthalpy at 298.15 K (Hartree): -477.453246
Free energy at 298.15 K (Hartree): -477.502532
Heat capacity at 298.15 K (cal/mol K): 38.035
Atomization energy at 0 K (kcal/mol): -1851.5531557601
Atomization energy at 298.15 K (kcal/mol): -1862.480597486
Atomization enthalpy at 298.15 K (kcal/mol): -1873.742501509
Atomization free energy at 298.15 K (kcal/mol): -1718.280911813