Molecule SMILES: N#CC1C2CC1N2C
Rotational constants A, B, C (GHz): 6.92296, 1.32313, 1.27803
Dipole moment mu (Debye): 3.9012
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 966.2433
Zero-point vibrational energy (Hartree): 0.13118
Internal energy at 0 K (Hartree): -342.716437
Internal energy at 298.15 K (Hartree): -342.709398
Enthalpy at 298.15 K (Hartree): -342.708454
Free energy at 298.15 K (Hartree): -342.747481
Heat capacity at 298.15 K (cal/mol K): 26.904
Atomization energy at 0 K (kcal/mol): -1547.373815591
Atomization energy at 298.15 K (kcal/mol): -1557.1773886981
Atomization enthalpy at 298.15 K (kcal/mol): -1566.06793621
Atomization free energy at 298.15 K (kcal/mol): -1439.737196821