Molecule SMILES: CN1CC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.19774, 1.89459, 1.46101
Dipole moment mu (Debye): 1.7308
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 935.9747
Zero-point vibrational energy (Hartree): 0.161074
Internal energy at 0 K (Hartree): -381.934544
Internal energy at 298.15 K (Hartree): -381.927705
Enthalpy at 298.15 K (Hartree): -381.926761
Free energy at 298.15 K (Hartree): -381.965401
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1780.047250192
Atomization energy at 298.15 K (kcal/mol): -1792.64261084
Atomization enthalpy at 298.15 K (kcal/mol): -1803.311518858
Atomization free energy at 298.15 K (kcal/mol): -1649.795207062