Molecule SMILES: N#CC#CC1CC1C#N
Rotational constants A, B, C (GHz): 3.08255, 0.88371, 0.722
Dipole moment mu (Debye): 7.1301
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1462.9623
Zero-point vibrational energy (Hartree): 0.089336
Internal energy at 0 K (Hartree): -378.457196
Internal energy at 298.15 K (Hartree): -378.448927
Enthalpy at 298.15 K (Hartree): -378.447983
Free energy at 298.15 K (Hartree): -378.491078
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1481.534943802
Atomization energy at 298.15 K (kcal/mol): -1487.9016501161
Atomization enthalpy at 298.15 K (kcal/mol): -1495.012582104
Atomization free energy at 298.15 K (kcal/mol): -1393.2940007131