Molecule SMILES: CC(O)C1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.78258, 1.22369, 1.08365
Dipole moment mu (Debye): 4.0101
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1181.5078
Zero-point vibrational energy (Hartree): 0.146749
Internal energy at 0 K (Hartree): -439.071843
Internal energy at 298.15 K (Hartree): -439.06308
Enthalpy at 298.15 K (Hartree): -439.062136
Free energy at 298.15 K (Hartree): -439.105734
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1741.798694115
Atomization energy at 298.15 K (kcal/mol): -1752.297547194
Atomization enthalpy at 298.15 K (kcal/mol): -1762.373459207
Atomization free energy at 298.15 K (kcal/mol): -1619.9320537521