Molecule SMILES: CN1C(=O)CN=C1CO
Rotational constants A, B, C (GHz): 3.17936, 1.24965, 0.91239
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1225.0507
Zero-point vibrational energy (Hartree): 0.135817
Internal energy at 0 K (Hartree): -455.194815
Internal energy at 298.15 K (Hartree): -455.185879
Enthalpy at 298.15 K (Hartree): -455.184935
Free energy at 298.15 K (Hartree): -455.228742
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1670.360559519
Atomization energy at 298.15 K (kcal/mol): -1679.861673288
Atomization enthalpy at 298.15 K (kcal/mol): -1689.344589296
Atomization free energy at 298.15 K (kcal/mol): -1554.893883447