Molecule SMILES: N#CC1N2CC2C11CN1
Rotational constants A, B, C (GHz): 2.33694, 1.76982, 1.23118
Dipole moment mu (Debye): 2.4802
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1016.2462
Zero-point vibrational energy (Hartree): 0.125317
Internal energy at 0 K (Hartree): -396.856952
Internal energy at 298.15 K (Hartree): -396.849422
Enthalpy at 298.15 K (Hartree): -396.848478
Free energy at 298.15 K (Hartree): -396.889064
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1583.096020434
Atomization energy at 298.15 K (kcal/mol): -1592.591486622
Atomization enthalpy at 298.15 K (kcal/mol): -1601.481406625
Atomization free energy at 298.15 K (kcal/mol): -1473.379836838