Molecule SMILES: N#CC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.49779, 1.52045, 1.11706
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1042.4555
Zero-point vibrational energy (Hartree): 0.089112
Internal energy at 0 K (Hartree): -415.551127
Internal energy at 298.15 K (Hartree): -415.543821
Enthalpy at 298.15 K (Hartree): -415.542877
Free energy at 298.15 K (Hartree): -415.583212
Heat capacity at 298.15 K (cal/mol K): 27.07
Atomization energy at 0 K (kcal/mol): -1403.801638918
Atomization energy at 298.15 K (kcal/mol): -1410.77200889
Atomization enthalpy at 298.15 K (kcal/mol): -1417.882940878
Atomization free energy at 298.15 K (kcal/mol): -1314.177038484