Molecule SMILES: CN=COC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.5998, 0.68123, 0.64835
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1729.7658
Zero-point vibrational energy (Hartree): 0.134789
Internal energy at 0 K (Hartree): -455.146145
Internal energy at 298.15 K (Hartree): -455.13689
Enthalpy at 298.15 K (Hartree): -455.135946
Free energy at 298.15 K (Hartree): -455.181232
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1639.819696489
Atomization energy at 298.15 K (kcal/mol): -1649.120634887
Atomization enthalpy at 298.15 K (kcal/mol): -1658.603550895
Atomization free energy at 298.15 K (kcal/mol): -1525.080930857