Molecule SMILES: CN1CCC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.91632, 1.57052, 1.31979
Dipole moment mu (Debye): 0.8356
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1114.6819
Zero-point vibrational energy (Hartree): 0.14444
Internal energy at 0 K (Hartree): -364.710139
Internal energy at 298.15 K (Hartree): -364.700654
Enthalpy at 298.15 K (Hartree): -364.69971
Free energy at 298.15 K (Hartree): -364.743928
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -1788.177884305
Atomization energy at 298.15 K (kcal/mol): -1798.224930904
Atomization enthalpy at 298.15 K (kcal/mol): -1808.300842917
Atomization free energy at 298.15 K (kcal/mol): -1666.759285368