Molecule SMILES: CN1CC2C3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.1653, 1.85625, 1.52149
Dipole moment mu (Debye): 1.7884
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 926.7709
Zero-point vibrational energy (Hartree): 0.161757
Internal energy at 0 K (Hartree): -381.977922
Internal energy at 298.15 K (Hartree): -381.970921
Enthalpy at 298.15 K (Hartree): -381.969977
Free energy at 298.15 K (Hartree): -382.009366
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1807.267335594
Atomization energy at 298.15 K (kcal/mol): -1819.761039784
Atomization enthalpy at 298.15 K (kcal/mol): -1830.429947802
Atomization free energy at 298.15 K (kcal/mol): -1677.383640247