Molecule SMILES: CC1(O)CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.73069, 1.51204, 1.22067
Dipole moment mu (Debye): 3.973
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1055.6342
Zero-point vibrational energy (Hartree): 0.146871
Internal energy at 0 K (Hartree): -439.092335
Internal energy at 298.15 K (Hartree): -439.083898
Enthalpy at 298.15 K (Hartree): -439.082954
Free energy at 298.15 K (Hartree): -439.12515
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1754.657608543
Atomization energy at 298.15 K (kcal/mol): -1765.361029556
Atomization enthalpy at 298.15 K (kcal/mol): -1775.436941569
Atomization free energy at 298.15 K (kcal/mol): -1632.115768496