Molecule SMILES: NC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.42534, 1.42427, 1.16644
Dipole moment mu (Debye): 2.5265
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 988.0053
Zero-point vibrational energy (Hartree): 0.107518
Internal energy at 0 K (Hartree): -415.879475
Internal energy at 298.15 K (Hartree): -415.871643
Enthalpy at 298.15 K (Hartree): -415.870699
Free energy at 298.15 K (Hartree): -415.912205
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1376.672542321
Atomization energy at 298.15 K (kcal/mol): -1384.200140285
Atomization enthalpy at 298.15 K (kcal/mol): -1391.904695787
Atomization free energy at 298.15 K (kcal/mol): -1282.952818153