Molecule SMILES: CCNC1=CC(=O)OC1
Rotational constants A, B, C (GHz): 4.80628, 0.80414, 0.69845
Dipole moment mu (Debye): 7.4886
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1586.439
Zero-point vibrational energy (Hartree): 0.147833
Internal energy at 0 K (Hartree): -439.14267
Internal energy at 298.15 K (Hartree): -439.133632
Enthalpy at 298.15 K (Hartree): -439.132688
Free energy at 298.15 K (Hartree): -439.17725
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1786.2432740581
Atomization energy at 298.15 K (kcal/mol): -1796.569562162
Atomization enthalpy at 298.15 K (kcal/mol): -1806.645474175
Atomization free energy at 298.15 K (kcal/mol): -1664.8089873961