Molecule SMILES: C(CC#N)CNCC#N
Rotational constants A, B, C (GHz): 8.77255, 0.44078, 0.42451
Dipole moment mu (Debye): 4.36
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 2375.0375
Zero-point vibrational energy (Hartree): 0.147383
Internal energy at 0 K (Hartree): -398.144901
Internal energy at 298.15 K (Hartree): -398.134862
Enthalpy at 298.15 K (Hartree): -398.133918
Free energy at 298.15 K (Hartree): -398.181512
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1763.443989561
Atomization energy at 298.15 K (kcal/mol): -1773.142141156
Atomization enthalpy at 298.15 K (kcal/mol): -1783.218053169
Atomization free energy at 298.15 K (kcal/mol): -1643.180007184