Molecule SMILES: N#CCNC1CC1C#N
Rotational constants A, B, C (GHz): 3.07943, 0.87786, 0.7278
Dipole moment mu (Debye): 6.4291
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1484.0363
Zero-point vibrational energy (Hartree): 0.124415
Internal energy at 0 K (Hartree): -396.923716
Internal energy at 298.15 K (Hartree): -396.914789
Enthalpy at 298.15 K (Hartree): -396.913844
Free energy at 298.15 K (Hartree): -396.958578
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1624.99103131
Atomization energy at 298.15 K (kcal/mol): -1633.609867425
Atomization enthalpy at 298.15 K (kcal/mol): -1642.499159919
Atomization free energy at 298.15 K (kcal/mol): -1517.000497464