Molecule SMILES: C#CC1(CN2CC2)CN1
Rotational constants A, B, C (GHz): 2.66215, 1.24393, 0.94037
Dipole moment mu (Debye): 1.8772
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1280.324
Zero-point vibrational energy (Hartree): 0.15814
Internal energy at 0 K (Hartree): -381.968617
Internal energy at 298.15 K (Hartree): -381.959567
Enthalpy at 298.15 K (Hartree): -381.958623
Free energy at 298.15 K (Hartree): -382.002766
Heat capacity at 298.15 K (cal/mol K): 33.988
Atomization energy at 0 K (kcal/mol): -1801.428364349
Atomization energy at 298.15 K (kcal/mol): -1812.6363025981
Atomization enthalpy at 298.15 K (kcal/mol): -1823.305210616
Atomization free energy at 298.15 K (kcal/mol): -1673.242080847