Molecule SMILES: CN1C2CCC3(CN3)C12
Rotational constants A, B, C (GHz): 2.65038, 1.53215, 1.32238
Dipole moment mu (Debye): 2.523
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1079.4575
Zero-point vibrational energy (Hartree): 0.184378
Internal energy at 0 K (Hartree): -383.220725
Internal energy at 298.15 K (Hartree): -383.212399
Enthalpy at 298.15 K (Hartree): -383.211455
Free energy at 298.15 K (Hartree): -383.253688
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1959.2857834071
Atomization energy at 298.15 K (kcal/mol): -1972.7251436601
Atomization enthalpy at 298.15 K (kcal/mol): -1984.580043688
Atomization free energy at 298.15 K (kcal/mol): -1816.984312459