Molecule SMILES: N#CC12CC3C(CC1)N23
Rotational constants A, B, C (GHz): 3.32888, 1.5512, 1.32482
Dipole moment mu (Debye): 5.0633
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 981.3823
Zero-point vibrational energy (Hartree): 0.138823
Internal energy at 0 K (Hartree): -380.856503
Internal energy at 298.15 K (Hartree): -380.849548
Enthalpy at 298.15 K (Hartree): -380.848604
Free energy at 298.15 K (Hartree): -380.887726
Heat capacity at 298.15 K (cal/mol K): 27.769
Atomization energy at 0 K (kcal/mol): -1731.418440237
Atomization energy at 298.15 K (kcal/mol): -1742.1639043531
Atomization enthalpy at 298.15 K (kcal/mol): -1751.646820361
Atomization free energy at 298.15 K (kcal/mol): -1614.767027173