Molecule SMILES: CCN=COC(C)C#N
Rotational constants A, B, C (GHz): 2.96181, 0.79142, 0.67049
Dipole moment mu (Debye): 3.19
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1718.4572
Zero-point vibrational energy (Hartree): 0.156474
Internal energy at 0 K (Hartree): -419.215016
Internal energy at 298.15 K (Hartree): -419.204576
Enthalpy at 298.15 K (Hartree): -419.203632
Free energy at 298.15 K (Hartree): -419.251876
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -1819.370101677
Atomization energy at 298.15 K (kcal/mol): -1829.705174907
Atomization enthalpy at 298.15 K (kcal/mol): -1840.374082925
Atomization free energy at 298.15 K (kcal/mol): -1692.628971402