Molecule SMILES: COC(C)CN(C)C=O
Rotational constants A, B, C (GHz): 2.4283, 0.9953, 0.82684
Dipole moment mu (Debye): 4.5437
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1502.6414
Zero-point vibrational energy (Hartree): 0.191406
Internal energy at 0 K (Hartree): -441.502621
Internal energy at 298.15 K (Hartree): -441.491425
Enthalpy at 298.15 K (Hartree): -441.490481
Free energy at 298.15 K (Hartree): -441.540026
Heat capacity at 298.15 K (cal/mol K): 38.568
Atomization energy at 0 K (kcal/mol): -2011.430526289
Atomization energy at 298.15 K (kcal/mol): -2023.956860947
Atomization enthalpy at 298.15 K (kcal/mol): -2036.40475698
Atomization free energy at 298.15 K (kcal/mol): -1865.0270290081