Molecule SMILES: CC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.56952, 1.91785, 1.32181
Dipole moment mu (Debye): 4.3526
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 953.437
Zero-point vibrational energy (Hartree): 0.116998
Internal energy at 0 K (Hartree): -325.49688
Internal energy at 298.15 K (Hartree): -325.488595
Enthalpy at 298.15 K (Hartree): -325.487651
Free energy at 298.15 K (Hartree): -325.529284
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1558.546613336
Atomization energy at 298.15 K (kcal/mol): -1566.680384994
Atomization enthalpy at 298.15 K (kcal/mol): -1574.977936501
Atomization free energy at 298.15 K (kcal/mol): -1458.7569946111