Molecule SMILES: CCCCC(=O)NC=N
Rotational constants A, B, C (GHz): 6.81108, 0.52804, 0.49601
Dipole moment mu (Debye): 1.7324
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 2224.5163
Zero-point vibrational energy (Hartree): 0.18161
Internal energy at 0 K (Hartree): -420.459454
Internal energy at 298.15 K (Hartree): -420.448789
Enthalpy at 298.15 K (Hartree): -420.447845
Free energy at 298.15 K (Hartree): -420.496838
Heat capacity at 298.15 K (cal/mol K): 36.926
Atomization energy at 0 K (kcal/mol): -1972.4145267051
Atomization energy at 298.15 K (kcal/mol): -1984.385515898
Atomization enthalpy at 298.15 K (kcal/mol): -1996.240415926
Atomization free energy at 298.15 K (kcal/mol): -1832.6312493741