Molecule SMILES: C#CC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.24207, 1.73465, 1.17351
Dipole moment mu (Debye): 4.1101
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1043.1773
Zero-point vibrational energy (Hartree): 0.111899
Internal energy at 0 K (Hartree): -379.589386
Internal energy at 298.15 K (Hartree): -379.581428
Enthalpy at 298.15 K (Hartree): -379.580484
Free energy at 298.15 K (Hartree): -379.621832
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1564.142738598
Atomization energy at 298.15 K (kcal/mol): -1572.4817056991
Atomization enthalpy at 298.15 K (kcal/mol): -1580.778629697
Atomization free energy at 298.15 K (kcal/mol): -1461.629730813