Molecule SMILES: C#CC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.29273, 1.59049, 1.11346
Dipole moment mu (Debye): 4.1122
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1095.9837
Zero-point vibrational energy (Hartree): 0.124617
Internal energy at 0 K (Hartree): -363.5433
Internal energy at 298.15 K (Hartree): -363.535584
Enthalpy at 298.15 K (Hartree): -363.53464
Free energy at 298.15 K (Hartree): -363.575547
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1683.827530168
Atomization energy at 298.15 K (kcal/mol): -1693.2075347001
Atomization enthalpy at 298.15 K (kcal/mol): -1702.097454703
Atomization free energy at 298.15 K (kcal/mol): -1574.812274125