Molecule SMILES: C1CN=COC(=O)CN1
Rotational constants A, B, C (GHz): 2.38472, 1.70444, 1.2555
Dipole moment mu (Debye): 2.3056
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1021.8184
Zero-point vibrational energy (Hartree): 0.137812
Internal energy at 0 K (Hartree): -455.161169
Internal energy at 298.15 K (Hartree): -455.153335
Enthalpy at 298.15 K (Hartree): -455.152391
Free energy at 298.15 K (Hartree): -455.19373
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1649.247391705
Atomization energy at 298.15 K (kcal/mol): -1659.4400203921
Atomization enthalpy at 298.15 K (kcal/mol): -1668.9229364
Atomization free energy at 298.15 K (kcal/mol): -1532.923538339