Molecule SMILES: C1N2C3C4CCC13C24
Rotational constants A, B, C (GHz): 4.52281, 2.47794, 2.02413
Dipole moment mu (Debye): 2.0236
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 713.1506
Zero-point vibrational energy (Hartree): 0.145207
Internal energy at 0 K (Hartree): -326.617093
Internal energy at 298.15 K (Hartree): -326.61162
Enthalpy at 298.15 K (Hartree): -326.610676
Free energy at 298.15 K (Hartree): -326.646229
Heat capacity at 298.15 K (cal/mol K): 23.499
Atomization energy at 0 K (kcal/mol): -1633.638732839
Atomization energy at 298.15 K (kcal/mol): -1645.3141652931
Atomization enthalpy at 298.15 K (kcal/mol): -1654.79770881
Atomization free energy at 298.15 K (kcal/mol): -1518.42745293