Molecule SMILES: N#CC(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 2.52681, 1.25123, 0.92791
Dipole moment mu (Debye): 2.8793
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1267.3924
Zero-point vibrational energy (Hartree): 0.148752
Internal energy at 0 K (Hartree): -398.078029
Internal energy at 298.15 K (Hartree): -398.069313
Enthalpy at 298.15 K (Hartree): -398.068369
Free energy at 298.15 K (Hartree): -398.112157
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1721.481207713
Atomization energy at 298.15 K (kcal/mol): -1732.0095537151
Atomization enthalpy at 298.15 K (kcal/mol): -1742.085465728
Atomization free energy at 298.15 K (kcal/mol): -1599.6591204891