Molecule SMILES: NC(=O)C1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.619, 1.19178, 0.98016
Dipole moment mu (Debye): 6.7162
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1155.9071
Zero-point vibrational energy (Hartree): 0.113335
Internal energy at 0 K (Hartree): -454.020761
Internal energy at 298.15 K (Hartree): -454.012382
Enthalpy at 298.15 K (Hartree): -454.011437
Free energy at 298.15 K (Hartree): -454.054749
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1561.482727947
Atomization energy at 298.15 K (kcal/mol): -1569.556258741
Atomization enthalpy at 298.15 K (kcal/mol): -1577.85255523
Atomization free energy at 298.15 K (kcal/mol): -1459.425291696