Molecule SMILES: CC12CCC3C4C(C14)N23
Rotational constants A, B, C (GHz): 2.57682, 2.30475, 1.59514
Dipole moment mu (Debye): 1.5987
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 913.0986
Zero-point vibrational energy (Hartree): 0.173466
Internal energy at 0 K (Hartree): -365.962607
Internal energy at 298.15 K (Hartree): -365.955687
Enthalpy at 298.15 K (Hartree): -365.954743
Free energy at 298.15 K (Hartree): -365.993388
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1946.2612066031
Atomization energy at 298.15 K (kcal/mol): -1959.6949192751
Atomization enthalpy at 298.15 K (kcal/mol): -1970.956823298
Atomization free energy at 298.15 K (kcal/mol): -1809.5840988221