Molecule SMILES: CN1C2CC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.14745, 1.34879, 1.18068
Dipole moment mu (Debye): 1.1275
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1155.958
Zero-point vibrational energy (Hartree): 0.194906
Internal energy at 0 K (Hartree): -367.150658
Internal energy at 298.15 K (Hartree): -367.14231
Enthalpy at 298.15 K (Hartree): -367.141366
Free energy at 298.15 K (Hartree): -367.183301
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -2063.922281648
Atomization energy at 298.15 K (kcal/mol): -2078.2370169561
Atomization enthalpy at 298.15 K (kcal/mol): -2090.684912989
Atomization free energy at 298.15 K (kcal/mol): -1915.042633853