Molecule SMILES: CNC(C)C(=O)OC
Rotational constants A, B, C (GHz): 4.36588, 1.13095, 1.02721
Dipole moment mu (Debye): 1.6664
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1226.5163
Zero-point vibrational energy (Hartree): 0.16346
Internal energy at 0 K (Hartree): -402.221682
Internal energy at 298.15 K (Hartree): -402.211754
Enthalpy at 298.15 K (Hartree): -402.21081
Free energy at 298.15 K (Hartree): -402.257007
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1739.3294462
Atomization energy at 298.15 K (kcal/mol): -1749.985176529
Atomization enthalpy at 298.15 K (kcal/mol): -1760.654712056
Atomization free energy at 298.15 K (kcal/mol): -1614.118810376