Molecule SMILES: CCCC(N)C(N)C#N
Rotational constants A, B, C (GHz): 3.32495, 0.77474, 0.65916
Dipole moment mu (Debye): 3.9978
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1732.0995
Zero-point vibrational energy (Hartree): 0.193787
Internal energy at 0 K (Hartree): -400.534846
Internal energy at 298.15 K (Hartree): -400.523787
Enthalpy at 298.15 K (Hartree): -400.522842
Free energy at 298.15 K (Hartree): -400.571396
Heat capacity at 298.15 K (cal/mol K): 39.797
Atomization energy at 0 K (kcal/mol): -2007.4527467381
Atomization energy at 298.15 K (kcal/mol): -2020.0650501291
Atomization enthalpy at 298.15 K (kcal/mol): -2032.512318653
Atomization free energy at 298.15 K (kcal/mol): -1860.408562768