Molecule SMILES: N#CC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.17783, 1.99692, 1.18682
Dipole moment mu (Debye): 5.1056
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.3202
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1007.2856
Zero-point vibrational energy (Hartree): 0.113981
Internal energy at 0 K (Hartree): -379.638669
Internal energy at 298.15 K (Hartree): -379.631337
Enthalpy at 298.15 K (Hartree): -379.630393
Free energy at 298.15 K (Hartree): -379.670471
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1595.068264645
Atomization energy at 298.15 K (kcal/mol): -1603.80005238
Atomization enthalpy at 298.15 K (kcal/mol): -1612.096976378
Atomization free energy at 298.15 K (kcal/mol): -1492.151141064