Molecule SMILES: CN1CC23CC4N2CC134
Rotational constants A, B, C (GHz): 3.2893, 1.68331, 1.46551
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 967.7682
Zero-point vibrational energy (Hartree): 0.159216
Internal energy at 0 K (Hartree): -381.874355
Internal energy at 298.15 K (Hartree): -381.86701
Enthalpy at 298.15 K (Hartree): -381.866066
Free energy at 298.15 K (Hartree): -381.905641
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1742.278110991
Atomization energy at 298.15 K (kcal/mol): -1754.555952085
Atomization enthalpy at 298.15 K (kcal/mol): -1765.224860103
Atomization free energy at 298.15 K (kcal/mol): -1612.295269222