Molecule SMILES: C#CC1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.29264, 1.74451, 1.11637
Dipole moment mu (Debye): 1.0929
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1099.4073
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -364.758296
Internal energy at 298.15 K (Hartree): -364.750146
Enthalpy at 298.15 K (Hartree): -364.749202
Free energy at 298.15 K (Hartree): -364.791444
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1818.396835218
Atomization energy at 298.15 K (kcal/mol): -1829.2816063321
Atomization enthalpy at 298.15 K (kcal/mol): -1839.357518345
Atomization free energy at 298.15 K (kcal/mol): -1696.5760030121