Molecule SMILES: C1C2C3N4CCC13C24
Rotational constants A, B, C (GHz): 4.48832, 2.54377, 2.05572
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 706.0724
Zero-point vibrational energy (Hartree): 0.145269
Internal energy at 0 K (Hartree): -326.618617
Internal energy at 298.15 K (Hartree): -326.613185
Enthalpy at 298.15 K (Hartree): -326.61224
Free energy at 298.15 K (Hartree): -326.647687
Heat capacity at 298.15 K (cal/mol K): 23.444
Atomization energy at 0 K (kcal/mol): -1634.595056555
Atomization energy at 298.15 K (kcal/mol): -1646.296216878
Atomization enthalpy at 298.15 K (kcal/mol): -1655.779132886
Atomization free energy at 298.15 K (kcal/mol): -1519.3423610521