Molecule SMILES: N#CC1(CN2CC2)CN1
Rotational constants A, B, C (GHz): 2.73037, 1.24581, 0.94961
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1252.0029
Zero-point vibrational energy (Hartree): 0.147856
Internal energy at 0 K (Hartree): -398.075472
Internal energy at 298.15 K (Hartree): -398.066767
Enthalpy at 298.15 K (Hartree): -398.065823
Free energy at 298.15 K (Hartree): -398.109517
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1719.8766672
Atomization energy at 298.15 K (kcal/mol): -1730.4119158011
Atomization enthalpy at 298.15 K (kcal/mol): -1740.487827814
Atomization free energy at 298.15 K (kcal/mol): -1598.002496729