Molecule SMILES: CC#CC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.06748, 1.06205, 0.73122
Dipole moment mu (Debye): 4.2387
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1558.4816
Zero-point vibrational energy (Hartree): 0.145893
Internal energy at 0 K (Hartree): -364.786387
Internal energy at 298.15 K (Hartree): -364.776361
Enthalpy at 298.15 K (Hartree): -364.775417
Free energy at 298.15 K (Hartree): -364.824154
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -1836.024190537
Atomization energy at 298.15 K (kcal/mol): -1845.7317547671
Atomization enthalpy at 298.15 K (kcal/mol): -1855.80766678
Atomization free energy at 298.15 K (kcal/mol): -1717.1018224021