Molecule SMILES: CNC(CO)C(=O)OC
Rotational constants A, B, C (GHz): 2.39589, 1.10788, 0.81589
Dipole moment mu (Debye): 0.7564
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1437.3216
Zero-point vibrational energy (Hartree): 0.168818
Internal energy at 0 K (Hartree): -477.430412
Internal energy at 298.15 K (Hartree): -477.419478
Enthalpy at 298.15 K (Hartree): -477.418534
Free energy at 298.15 K (Hartree): -477.467348
Heat capacity at 298.15 K (cal/mol K): 37.406
Atomization energy at 0 K (kcal/mol): -1829.785496059
Atomization energy at 298.15 K (kcal/mol): -1840.698505078
Atomization enthalpy at 298.15 K (kcal/mol): -1851.9604091011
Atomization free energy at 298.15 K (kcal/mol): -1696.202635157