Molecule SMILES: NC1(CCC1C#C)C#N
Rotational constants A, B, C (GHz): 2.29302, 1.38497, 1.117
Dipole moment mu (Debye): 2.9768
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1147.4609
Zero-point vibrational energy (Hartree): 0.135469
Internal energy at 0 K (Hartree): -380.834746
Internal energy at 298.15 K (Hartree): -380.825769
Enthalpy at 298.15 K (Hartree): -380.824824
Free energy at 298.15 K (Hartree): -380.868197
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1717.765726924
Atomization energy at 298.15 K (kcal/mol): -1727.242367842
Atomization enthalpy at 298.15 K (kcal/mol): -1736.724656341
Atomization free energy at 298.15 K (kcal/mol): -1602.512403912