Molecule SMILES: C#CC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.50612, 1.83205, 1.11495
Dipole moment mu (Debye): 3.9205
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1032.3295
Zero-point vibrational energy (Hartree): 0.117557
Internal energy at 0 K (Hartree): -325.485106
Internal energy at 298.15 K (Hartree): -325.476979
Enthalpy at 298.15 K (Hartree): -325.476035
Free energy at 298.15 K (Hartree): -325.518008
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1551.15832237
Atomization energy at 298.15 K (kcal/mol): -1559.39124045
Atomization enthalpy at 298.15 K (kcal/mol): -1567.688791957
Atomization free energy at 298.15 K (kcal/mol): -1451.6812031271