Molecule SMILES: N#CC1=CCN2CCC12
Rotational constants A, B, C (GHz): 3.18058, 1.40726, 1.07441
Dipole moment mu (Debye): 3.6896
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1104.5281
Zero-point vibrational energy (Hartree): 0.138592
Internal energy at 0 K (Hartree): -380.873148
Internal energy at 298.15 K (Hartree): -380.865796
Enthalpy at 298.15 K (Hartree): -380.864851
Free energy at 298.15 K (Hartree): -380.905213
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1741.863327542
Atomization energy at 298.15 K (kcal/mol): -1752.359670585
Atomization enthalpy at 298.15 K (kcal/mol): -1761.841959084
Atomization free energy at 298.15 K (kcal/mol): -1625.740277056