Molecule SMILES: COC(C)COC(N)=O
Rotational constants A, B, C (GHz): 3.56782, 0.74534, 0.73463
Dipole moment mu (Debye): 2.363
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1651.48
Zero-point vibrational energy (Hartree): 0.168456
Internal energy at 0 K (Hartree): -477.458176
Internal energy at 298.15 K (Hartree): -477.447361
Enthalpy at 298.15 K (Hartree): -477.446417
Free energy at 298.15 K (Hartree): -477.496105
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -1847.2076559351
Atomization energy at 298.15 K (kcal/mol): -1858.1953385251
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4572425481
Atomization free energy at 298.15 K (kcal/mol): -1714.24791147