Molecule SMILES: CC1CCC23CCC12N3
Rotational constants A, B, C (GHz): 2.47013, 1.77302, 1.40562
Dipole moment mu (Debye): 1.9763
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1046.3452
Zero-point vibrational energy (Hartree): 0.196875
Internal energy at 0 K (Hartree): -367.177876
Internal energy at 298.15 K (Hartree): -367.169999
Enthalpy at 298.15 K (Hartree): -367.169055
Free energy at 298.15 K (Hartree): -367.209635
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -2081.0018216101
Atomization energy at 298.15 K (kcal/mol): -2095.6121136571
Atomization enthalpy at 298.15 K (kcal/mol): -2108.06000969
Atomization free energy at 298.15 K (kcal/mol): -1931.5674558591