Molecule SMILES: CC#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.37036, 1.2919, 1.00682
Dipole moment mu (Debye): 5.4312
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1151.4549
Zero-point vibrational energy (Hartree): 0.106014
Internal energy at 0 K (Hartree): -341.54089
Internal energy at 298.15 K (Hartree): -341.532396
Enthalpy at 298.15 K (Hartree): -341.531452
Free energy at 298.15 K (Hartree): -341.57531
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1437.559113082
Atomization energy at 298.15 K (kcal/mol): -1444.6725551061
Atomization enthalpy at 298.15 K (kcal/mol): -1452.377110608
Atomization free energy at 298.15 K (kcal/mol): -1345.4119264681