Molecule SMILES: CCCCOC(=N)C#N
Rotational constants A, B, C (GHz): 5.24061, 0.5696, 0.52038
Dipole moment mu (Debye): 3.3133
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 2081.9671
Zero-point vibrational energy (Hartree): 0.157974
Internal energy at 0 K (Hartree): -419.2277
Internal energy at 298.15 K (Hartree): -419.217495
Enthalpy at 298.15 K (Hartree): -419.216551
Free energy at 298.15 K (Hartree): -419.264243
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1827.3294258331
Atomization energy at 298.15 K (kcal/mol): -1837.811963678
Atomization enthalpy at 298.15 K (kcal/mol): -1848.480871696
Atomization free energy at 298.15 K (kcal/mol): -1700.3893752051