Molecule SMILES: C#CC1(CCC1)CC#N
Rotational constants A, B, C (GHz): 2.14003, 1.42637, 1.04102
Dipole moment mu (Debye): 4.1162
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1199.5863
Zero-point vibrational energy (Hartree): 0.14654
Internal energy at 0 K (Hartree): -364.784694
Internal energy at 298.15 K (Hartree): -364.775656
Enthalpy at 298.15 K (Hartree): -364.774712
Free energy at 298.15 K (Hartree): -364.818656
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -1834.9618178
Atomization energy at 298.15 K (kcal/mol): -1845.2893609221
Atomization enthalpy at 298.15 K (kcal/mol): -1855.365272935
Atomization free energy at 298.15 K (kcal/mol): -1713.65177792