Molecule SMILES: NC(=O)C12CC(N1)C2=O
Rotational constants A, B, C (GHz): 2.69337, 1.38021, 1.29618
Dipole moment mu (Debye): 3.6647
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1031.9577
Zero-point vibrational energy (Hartree): 0.112656
Internal energy at 0 K (Hartree): -453.914569
Internal energy at 298.15 K (Hartree): -453.906554
Enthalpy at 298.15 K (Hartree): -453.905609
Free energy at 298.15 K (Hartree): -453.947607
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1494.846292219
Atomization energy at 298.15 K (kcal/mol): -1503.1482362891
Atomization enthalpy at 298.15 K (kcal/mol): -1511.444532778
Atomization free energy at 298.15 K (kcal/mol): -1392.1927224181