Molecule SMILES: C#CC1CCC(N1)C#N
Rotational constants A, B, C (GHz): 3.44262, 1.05304, 0.94996
Dipole moment mu (Debye): 4.2931
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1251.3455
Zero-point vibrational energy (Hartree): 0.137119
Internal energy at 0 K (Hartree): -380.849558
Internal energy at 298.15 K (Hartree): -380.840964
Enthalpy at 298.15 K (Hartree): -380.840019
Free energy at 298.15 K (Hartree): -380.884054
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1727.0603902321
Atomization energy at 298.15 K (kcal/mol): -1736.7773670971
Atomization enthalpy at 298.15 K (kcal/mol): -1746.259655596
Atomization free energy at 298.15 K (kcal/mol): -1612.4628141251