Molecule SMILES: N#CC12CN1CCNC2
Rotational constants A, B, C (GHz): 3.11106, 1.35167, 1.16521
Dipole moment mu (Debye): 5.1422
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1095.3073
Zero-point vibrational energy (Hartree): 0.150698
Internal energy at 0 K (Hartree): -398.108215
Internal energy at 298.15 K (Hartree): -398.100516
Enthalpy at 298.15 K (Hartree): -398.099572
Free energy at 298.15 K (Hartree): -398.140319
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1740.423194387
Atomization energy at 298.15 K (kcal/mol): -1751.5897170421
Atomization enthalpy at 298.15 K (kcal/mol): -1761.665629055
Atomization free energy at 298.15 K (kcal/mol): -1617.331028947