Molecule SMILES: CCN1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.3588, 1.39138, 1.27038
Dipole moment mu (Debye): 1.2044
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1097.609
Zero-point vibrational energy (Hartree): 0.184396
Internal energy at 0 K (Hartree): -383.191455
Internal energy at 298.15 K (Hartree): -383.183731
Enthalpy at 298.15 K (Hartree): -383.182787
Free energy at 298.15 K (Hartree): -383.223707
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1940.918594977
Atomization energy at 298.15 K (kcal/mol): -1954.7357156481
Atomization enthalpy at 298.15 K (kcal/mol): -1966.590615676
Atomization free energy at 298.15 K (kcal/mol): -1798.17096513