Molecule SMILES: NC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.88461, 1.35623, 1.20253
Dipole moment mu (Debye): 5.5414
Isotropic polarizability alpha (Bohr^3): 58.58
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 969.3008
Zero-point vibrational energy (Hartree): 0.107015
Internal energy at 0 K (Hartree): -415.911828
Internal energy at 298.15 K (Hartree): -415.903843
Enthalpy at 298.15 K (Hartree): -415.902899
Free energy at 298.15 K (Hartree): -415.945262
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1396.9743409981
Atomization energy at 298.15 K (kcal/mol): -1404.405930085
Atomization enthalpy at 298.15 K (kcal/mol): -1412.110485587
Atomization free energy at 298.15 K (kcal/mol): -1303.696383166