Molecule SMILES: C#CC#CC1C2CN1C2
Rotational constants A, B, C (GHz): 7.09573, 0.72799, 0.71428
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 94.74
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1564.1253
Zero-point vibrational energy (Hartree): 0.124168
Internal energy at 0 K (Hartree): -363.470839
Internal energy at 298.15 K (Hartree): -363.463022
Enthalpy at 298.15 K (Hartree): -363.462078
Free energy at 298.15 K (Hartree): -363.503588
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1638.3576005191
Atomization energy at 298.15 K (kcal/mol): -1647.6742266421
Atomization enthalpy at 298.15 K (kcal/mol): -1656.564146645
Atomization free energy at 298.15 K (kcal/mol): -1529.6573539941