Molecule SMILES: CN(C=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.03745, 0.97811, 0.83687
Dipole moment mu (Debye): 2.7495
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1342.4636
Zero-point vibrational energy (Hartree): 0.136045
Internal energy at 0 K (Hartree): -455.168276
Internal energy at 298.15 K (Hartree): -455.159314
Enthalpy at 298.15 K (Hartree): -455.15837
Free energy at 298.15 K (Hartree): -455.202702
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1653.707098168
Atomization energy at 298.15 K (kcal/mol): -1663.191896703
Atomization enthalpy at 298.15 K (kcal/mol): -1672.674812711
Atomization free energy at 298.15 K (kcal/mol): -1538.553549087