Molecule SMILES: CN=COC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.09955, 0.80647, 0.78375
Dipole moment mu (Debye): 1.7623
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1525.319
Zero-point vibrational energy (Hartree): 0.158881
Internal energy at 0 K (Hartree): -419.120698
Internal energy at 298.15 K (Hartree): -419.112086
Enthalpy at 298.15 K (Hartree): -419.111142
Free energy at 298.15 K (Hartree): -419.155309
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1760.184707815
Atomization energy at 298.15 K (kcal/mol): -1771.666867497
Atomization enthalpy at 298.15 K (kcal/mol): -1782.335775515
Atomization free energy at 298.15 K (kcal/mol): -1632.032309799