Molecule SMILES: C#CC1N2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.33967, 1.57544, 1.10409
Dipole moment mu (Debye): 1.476
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1105.4157
Zero-point vibrational energy (Hartree): 0.123108
Internal energy at 0 K (Hartree): -363.458625
Internal energy at 298.15 K (Hartree): -363.450659
Enthalpy at 298.15 K (Hartree): -363.449715
Free energy at 298.15 K (Hartree): -363.490997
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1630.693205593
Atomization energy at 298.15 K (kcal/mol): -1639.916332875
Atomization enthalpy at 298.15 K (kcal/mol): -1648.806252878
Atomization free energy at 298.15 K (kcal/mol): -1521.756388175