Molecule SMILES: CN=C1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.81654, 1.34689, 1.09611
Dipole moment mu (Debye): 4.4546
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1120.6518
Zero-point vibrational energy (Hartree): 0.111919
Internal energy at 0 K (Hartree): -416.778816
Internal energy at 298.15 K (Hartree): -416.770645
Enthalpy at 298.15 K (Hartree): -416.769701
Free energy at 298.15 K (Hartree): -416.812171
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1546.335915705
Atomization energy at 298.15 K (kcal/mol): -1554.54059588
Atomization enthalpy at 298.15 K (kcal/mol): -1562.837519878
Atomization free energy at 298.15 K (kcal/mol): -1444.137289929