Molecule SMILES: CC12CN=COC1CN2
Rotational constants A, B, C (GHz): 2.49632, 1.76518, 1.42942
Dipole moment mu (Debye): 0.9533
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 994.061
Zero-point vibrational energy (Hartree): 0.161213
Internal energy at 0 K (Hartree): -419.196627
Internal energy at 298.15 K (Hartree): -419.188656
Enthalpy at 298.15 K (Hartree): -419.187712
Free energy at 298.15 K (Hartree): -419.229472
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1807.830838676
Atomization energy at 298.15 K (kcal/mol): -1819.715231627
Atomization enthalpy at 298.15 K (kcal/mol): -1830.384139645
Atomization free energy at 298.15 K (kcal/mol): -1678.570259766