Molecule SMILES: C1N2CC3C4OCC13C24
Rotational constants A, B, C (GHz): 3.56266, 1.95232, 1.66637
Dipole moment mu (Debye): 1.4802
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 848.3159
Zero-point vibrational energy (Hartree): 0.151863
Internal energy at 0 K (Hartree): -401.861426
Internal energy at 298.15 K (Hartree): -401.855675
Enthalpy at 298.15 K (Hartree): -401.854731
Free energy at 298.15 K (Hartree): -401.891115
Heat capacity at 298.15 K (cal/mol K): 25.437
Atomization energy at 0 K (kcal/mol): -1746.435985625
Atomization energy at 298.15 K (kcal/mol): -1758.8255233211
Atomization enthalpy at 298.15 K (kcal/mol): -1768.901435334
Atomization free energy at 298.15 K (kcal/mol): -1622.188576116