Molecule SMILES: CN1CC1C#CC#N
Rotational constants A, B, C (GHz): 5.9466, 0.9352, 0.85705
Dipole moment mu (Debye): 4.3468
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1278.4536
Zero-point vibrational energy (Hartree): 0.106717
Internal energy at 0 K (Hartree): -341.538287
Internal energy at 298.15 K (Hartree): -341.530378
Enthalpy at 298.15 K (Hartree): -341.529434
Free energy at 298.15 K (Hartree): -341.571023
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1435.925707155
Atomization energy at 298.15 K (kcal/mol): -1443.406241944
Atomization enthalpy at 298.15 K (kcal/mol): -1451.110797446
Atomization free energy at 298.15 K (kcal/mol): -1342.721795385