Molecule SMILES: NC(=O)C1NCC1=O
Rotational constants A, B, C (GHz): 3.35217, 1.86922, 1.26392
Dipole moment mu (Debye): 2.5921
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 905.2494
Zero-point vibrational energy (Hartree): 0.106988
Internal energy at 0 K (Hartree): -415.878246
Internal energy at 298.15 K (Hartree): -415.870655
Enthalpy at 298.15 K (Hartree): -415.869711
Free energy at 298.15 K (Hartree): -415.91061
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1375.90133376
Atomization energy at 298.15 K (kcal/mol): -1383.580161393
Atomization enthalpy at 298.15 K (kcal/mol): -1391.284716895
Atomization free energy at 298.15 K (kcal/mol): -1281.951941298