Molecule SMILES: C1C2CC3C4N3CCC124
Rotational constants A, B, C (GHz): 2.5934, 2.2135, 1.6362
Dipole moment mu (Debye): 1.4939
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 904.1034
Zero-point vibrational energy (Hartree): 0.175058
Internal energy at 0 K (Hartree): -365.975815
Internal energy at 298.15 K (Hartree): -365.969335
Enthalpy at 298.15 K (Hartree): -365.968391
Free energy at 298.15 K (Hartree): -366.006142
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1954.5493454751
Atomization energy at 298.15 K (kcal/mol): -1968.2591621071
Atomization enthalpy at 298.15 K (kcal/mol): -1979.52106613
Atomization free energy at 298.15 K (kcal/mol): -1817.5873486081