Molecule SMILES: CC(O)C1NC1C(C)O
Rotational constants A, B, C (GHz): 2.89077, 0.95923, 0.9072
Dipole moment mu (Debye): 3.7526
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1443.5045
Zero-point vibrational energy (Hartree): 0.192481
Internal energy at 0 K (Hartree): -441.459665
Internal energy at 298.15 K (Hartree): -441.44926
Enthalpy at 298.15 K (Hartree): -441.448316
Free energy at 298.15 K (Hartree): -441.495235
Heat capacity at 298.15 K (cal/mol K): 38.792
Atomization energy at 0 K (kcal/mol): -1984.475249685
Atomization energy at 298.15 K (kcal/mol): -1997.497943962
Atomization enthalpy at 298.15 K (kcal/mol): -2009.945839995
Atomization free energy at 298.15 K (kcal/mol): -1836.920273389