Molecule SMILES: CN1C(=O)C=C(C1=O)N
Rotational constants A, B, C (GHz): 2.65082, 1.65065, 1.02378
Dipole moment mu (Debye): 3.2912
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1090.7626
Zero-point vibrational energy (Hartree): 0.11276
Internal energy at 0 K (Hartree): -454.037092
Internal energy at 298.15 K (Hartree): -454.028103
Enthalpy at 298.15 K (Hartree): -454.027159
Free energy at 298.15 K (Hartree): -454.07153
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1571.730577426
Atomization energy at 298.15 K (kcal/mol): -1579.42132773
Atomization enthalpy at 298.15 K (kcal/mol): -1587.718251728
Atomization free energy at 298.15 K (kcal/mol): -1469.955520225