Molecule SMILES: CCC(NC)C(=O)OC
Rotational constants A, B, C (GHz): 2.54758, 1.01615, 0.89719
Dipole moment mu (Debye): 1.6745
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1458.0052
Zero-point vibrational energy (Hartree): 0.191987
Internal energy at 0 K (Hartree): -441.509439
Internal energy at 298.15 K (Hartree): -441.49821
Enthalpy at 298.15 K (Hartree): -441.497266
Free energy at 298.15 K (Hartree): -441.546532
Heat capacity at 298.15 K (cal/mol K): 38.863
Atomization energy at 0 K (kcal/mol): -2015.708882651
Atomization energy at 298.15 K (kcal/mol): -2028.214509512
Atomization enthalpy at 298.15 K (kcal/mol): -2040.6624055451
Atomization free energy at 298.15 K (kcal/mol): -1869.109602562