Molecule SMILES: CC12CC3CC4C(C13)N24
Rotational constants A, B, C (GHz): 2.98673, 2.00374, 1.59607
Dipole moment mu (Debye): 1.6402
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 919.452
Zero-point vibrational energy (Hartree): 0.173474
Internal energy at 0 K (Hartree): -365.968889
Internal energy at 298.15 K (Hartree): -365.962093
Enthalpy at 298.15 K (Hartree): -365.961149
Free energy at 298.15 K (Hartree): -365.999452
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1950.2032181411
Atomization energy at 298.15 K (kcal/mol): -1963.7147419291
Atomization enthalpy at 298.15 K (kcal/mol): -1974.976645952
Atomization free energy at 298.15 K (kcal/mol): -1813.3893133981