Molecule SMILES: CC12C3C4C(CC14C)N23
Rotational constants A, B, C (GHz): 2.2715, 2.22908, 1.60409
Dipole moment mu (Debye): 1.8006
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 948.556
Zero-point vibrational energy (Hartree): 0.171211
Internal energy at 0 K (Hartree): -365.940663
Internal energy at 298.15 K (Hartree): -365.933002
Enthalpy at 298.15 K (Hartree): -365.932057
Free energy at 298.15 K (Hartree): -365.972101
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1932.491149107
Atomization energy at 298.15 K (kcal/mol): -1945.4598776101
Atomization enthalpy at 298.15 K (kcal/mol): -1956.721154124
Atomization free energy at 298.15 K (kcal/mol): -1796.2263147391