Molecule SMILES: NC(=O)C1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.40299, 1.44917, 1.34546
Dipole moment mu (Debye): 2.9538
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1019.8219
Zero-point vibrational energy (Hartree): 0.111919
Internal energy at 0 K (Hartree): -491.129252
Internal energy at 298.15 K (Hartree): -491.120266
Enthalpy at 298.15 K (Hartree): -491.119322
Free energy at 298.15 K (Hartree): -491.163269
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1492.8859541031
Atomization energy at 298.15 K (kcal/mol): -1500.577959425
Atomization enthalpy at 298.15 K (kcal/mol): -1508.874883423
Atomization free energy at 298.15 K (kcal/mol): -1390.590691941