Molecule SMILES: N#CCC1NCC11CN1
Rotational constants A, B, C (GHz): 3.5072, 1.01077, 0.86024
Dipole moment mu (Debye): 3.2332
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1329.7613
Zero-point vibrational energy (Hartree): 0.148777
Internal energy at 0 K (Hartree): -398.08825
Internal energy at 298.15 K (Hartree): -398.079752
Enthalpy at 298.15 K (Hartree): -398.078808
Free energy at 298.15 K (Hartree): -398.122014
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1727.894977202
Atomization energy at 298.15 K (kcal/mol): -1738.560120166
Atomization enthalpy at 298.15 K (kcal/mol): -1748.636032179
Atomization free energy at 298.15 K (kcal/mol): -1605.844476702