Molecule SMILES: COC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 5.06157, 1.13003, 0.97275
Dipole moment mu (Debye): 3.3303
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1159.1958
Zero-point vibrational energy (Hartree): 0.117694
Internal energy at 0 K (Hartree): -437.007339
Internal energy at 298.15 K (Hartree): -436.998618
Enthalpy at 298.15 K (Hartree): -436.997674
Free energy at 298.15 K (Hartree): -437.041777
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1468.8366716781
Atomization energy at 298.15 K (kcal/mol): -1476.694966885
Atomization enthalpy at 298.15 K (kcal/mol): -1484.992518392
Atomization free energy at 298.15 K (kcal/mol): -1369.5553352431