Molecule SMILES: OC1CN(C=O)C=C1
Rotational constants A, B, C (GHz): 5.25053, 1.32637, 1.17442
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 993.2939
Zero-point vibrational energy (Hartree): 0.119666
Internal energy at 0 K (Hartree): -399.828396
Internal energy at 298.15 K (Hartree): -399.821
Enthalpy at 298.15 K (Hartree): -399.820056
Free energy at 298.15 K (Hartree): -399.860438
Heat capacity at 298.15 K (cal/mol K): 26.979
Atomization energy at 0 K (kcal/mol): -1493.224181454
Atomization energy at 298.15 K (kcal/mol): -1501.914553595
Atomization enthalpy at 298.15 K (kcal/mol): -1510.212105102
Atomization free energy at 298.15 K (kcal/mol): -1392.695357127