Molecule SMILES: N#CC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 4.53225, 0.90866, 0.80177
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1348.3756
Zero-point vibrational energy (Hartree): 0.126878
Internal energy at 0 K (Hartree): -396.95473
Internal energy at 298.15 K (Hartree): -396.946487
Enthalpy at 298.15 K (Hartree): -396.945543
Free energy at 298.15 K (Hartree): -396.989604
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1644.452595436
Atomization energy at 298.15 K (kcal/mol): -1653.500647707
Atomization enthalpy at 298.15 K (kcal/mol): -1662.39056771
Atomization free energy at 298.15 K (kcal/mol): -1536.469591698