Molecule SMILES: C#CC1CC2CN12
Rotational constants A, B, C (GHz): 5.86396, 2.24736, 1.9606
Dipole moment mu (Debye): 1.6288
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 676.5342
Zero-point vibrational energy (Hartree): 0.113597
Internal energy at 0 K (Hartree): -287.353313
Internal energy at 298.15 K (Hartree): -287.347094
Enthalpy at 298.15 K (Hartree): -287.34615
Free energy at 298.15 K (Hartree): -287.383122
Heat capacity at 298.15 K (cal/mol K): 23.853
Atomization energy at 0 K (kcal/mol): -1372.305079681
Atomization energy at 298.15 K (kcal/mol): -1380.8461046801
Atomization enthalpy at 298.15 K (kcal/mol): -1388.551287691
Atomization free energy at 298.15 K (kcal/mol): -1280.0141935061