Molecule SMILES: C#CC1CC(C1)C#N
Rotational constants A, B, C (GHz): 7.09442, 1.05542, 1.03526
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1114.5839
Zero-point vibrational energy (Hartree): 0.118681
Internal energy at 0 K (Hartree): -325.497776
Internal energy at 298.15 K (Hartree): -325.490088
Enthalpy at 298.15 K (Hartree): -325.489144
Free energy at 298.15 K (Hartree): -325.530112
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1559.1088614
Atomization energy at 298.15 K (kcal/mol): -1567.6172559311
Atomization enthalpy at 298.15 K (kcal/mol): -1575.914807438
Atomization free energy at 298.15 K (kcal/mol): -1459.276572063