Molecule SMILES: C1CN(C1)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.62296, 1.17881, 0.85359
Dipole moment mu (Debye): 4.3434
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1323.8213
Zero-point vibrational energy (Hartree): 0.144755
Internal energy at 0 K (Hartree): -439.061205
Internal energy at 298.15 K (Hartree): -439.051769
Enthalpy at 298.15 K (Hartree): -439.050825
Free energy at 298.15 K (Hartree): -439.097241
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1735.123253373
Atomization energy at 298.15 K (kcal/mol): -1745.199792895
Atomization enthalpy at 298.15 K (kcal/mol): -1755.275704908
Atomization free energy at 298.15 K (kcal/mol): -1614.602619815