Molecule SMILES: C#CC12CN1CC21CN1
Rotational constants A, B, C (GHz): 2.29357, 1.81284, 1.22612
Dipole moment mu (Debye): 2.167
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1040.3149
Zero-point vibrational energy (Hartree): 0.13556
Internal energy at 0 K (Hartree): -380.757006
Internal energy at 298.15 K (Hartree): -380.749081
Enthalpy at 298.15 K (Hartree): -380.748137
Free energy at 298.15 K (Hartree): -380.78924
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1668.983177264
Atomization energy at 298.15 K (kcal/mol): -1679.1199576501
Atomization enthalpy at 298.15 K (kcal/mol): -1688.602873658
Atomization free energy at 298.15 K (kcal/mol): -1552.966175799