Molecule SMILES: CN1CC1C(C#C)C#C
Rotational constants A, B, C (GHz): 2.15622, 1.36396, 0.91241
Dipole moment mu (Debye): 0.9486
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1289.1355
Zero-point vibrational energy (Hartree): 0.144077
Internal energy at 0 K (Hartree): -364.698393
Internal energy at 298.15 K (Hartree): -364.688614
Enthalpy at 298.15 K (Hartree): -364.68767
Free energy at 298.15 K (Hartree): -364.733146
Heat capacity at 298.15 K (cal/mol K): 35.996
Atomization energy at 0 K (kcal/mol): -1780.807163591
Atomization energy at 298.15 K (kcal/mol): -1790.669722544
Atomization enthalpy at 298.15 K (kcal/mol): -1800.745634557
Atomization free energy at 298.15 K (kcal/mol): -1659.99348333