Molecule SMILES: CCCNCC(=O)C#N
Rotational constants A, B, C (GHz): 6.04571, 0.54036, 0.50424
Dipole moment mu (Debye): 3.733
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 2131.9362
Zero-point vibrational energy (Hartree): 0.156866
Internal energy at 0 K (Hartree): -419.218999
Internal energy at 298.15 K (Hartree): -419.208506
Enthalpy at 298.15 K (Hartree): -419.207562
Free energy at 298.15 K (Hartree): -419.256055
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1821.869470024
Atomization energy at 298.15 K (kcal/mol): -1832.1712852771
Atomization enthalpy at 298.15 K (kcal/mol): -1842.840193295
Atomization free energy at 298.15 K (kcal/mol): -1695.251331513