Molecule SMILES: N#CC1C2CCC1N2
Rotational constants A, B, C (GHz): 4.00343, 1.8277, 1.69923
Dipole moment mu (Debye): 3.0246
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 811.712
Zero-point vibrational energy (Hartree): 0.134259
Internal energy at 0 K (Hartree): -342.773361
Internal energy at 298.15 K (Hartree): -342.76704
Enthalpy at 298.15 K (Hartree): -342.766096
Free energy at 298.15 K (Hartree): -342.803771
Heat capacity at 298.15 K (cal/mol K): 24.918
Atomization energy at 0 K (kcal/mol): -1583.094137907
Atomization energy at 298.15 K (kcal/mol): -1593.3482624761
Atomization enthalpy at 298.15 K (kcal/mol): -1602.238809988
Atomization free energy at 298.15 K (kcal/mol): -1475.059678431