Molecule SMILES: N#CC1NCC2CC1N2
Rotational constants A, B, C (GHz): 3.06832, 1.46822, 1.30557
Dipole moment mu (Debye): 6.1424
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1021.5774
Zero-point vibrational energy (Hartree): 0.151858
Internal energy at 0 K (Hartree): -398.104114
Internal energy at 298.15 K (Hartree): -398.0968
Enthalpy at 298.15 K (Hartree): -398.095856
Free energy at 298.15 K (Hartree): -398.135876
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1737.849779978
Atomization energy at 298.15 K (kcal/mol): -1749.257893598
Atomization enthalpy at 298.15 K (kcal/mol): -1759.333805611
Atomization free energy at 298.15 K (kcal/mol): -1614.54300646