Molecule SMILES: CC(O)(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 2.73488, 1.31942, 1.10545
Dipole moment mu (Debye): 2.5956
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1172.0254
Zero-point vibrational energy (Hartree): 0.169969
Internal energy at 0 K (Hartree): -440.233726
Internal energy at 298.15 K (Hartree): -440.224577
Enthalpy at 298.15 K (Hartree): -440.223633
Free energy at 298.15 K (Hartree): -440.267545
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1843.039113648
Atomization energy at 298.15 K (kcal/mol): -1855.0728537411
Atomization enthalpy at 298.15 K (kcal/mol): -1866.334757764
Atomization free energy at 298.15 K (kcal/mol): -1707.756330865