Molecule SMILES: CC1C2C3C4C(N13)C24C
Rotational constants A, B, C (GHz): 2.61444, 1.97341, 1.50533
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 968.0941
Zero-point vibrational energy (Hartree): 0.171518
Internal energy at 0 K (Hartree): -365.927213
Internal energy at 298.15 K (Hartree): -365.919619
Enthalpy at 298.15 K (Hartree): -365.918674
Free energy at 298.15 K (Hartree): -365.958749
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1924.0511530571
Atomization energy at 298.15 K (kcal/mol): -1937.0619246631
Atomization enthalpy at 298.15 K (kcal/mol): -1948.323201177
Atomization free energy at 298.15 K (kcal/mol): -1787.8478145711