Molecule SMILES: NC(=O)C12NC1CC2=O
Rotational constants A, B, C (GHz): 2.63004, 1.67119, 1.11777
Dipole moment mu (Debye): 1.6144
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1036.7774
Zero-point vibrational energy (Hartree): 0.112743
Internal energy at 0 K (Hartree): -453.954377
Internal energy at 298.15 K (Hartree): -453.946362
Enthalpy at 298.15 K (Hartree): -453.945417
Free energy at 298.15 K (Hartree): -453.987084
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1519.826170491
Atomization energy at 298.15 K (kcal/mol): -1528.1281145611
Atomization enthalpy at 298.15 K (kcal/mol): -1536.42441105
Atomization free energy at 298.15 K (kcal/mol): -1416.964895211