Molecule SMILES: CC1CC2C3C4CC13N24
Rotational constants A, B, C (GHz): 3.04907, 1.88294, 1.44483
Dipole moment mu (Debye): 1.5797
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 965.6679
Zero-point vibrational energy (Hartree): 0.173114
Internal energy at 0 K (Hartree): -365.920889
Internal energy at 298.15 K (Hartree): -365.91396
Enthalpy at 298.15 K (Hartree): -365.913016
Free energy at 298.15 K (Hartree): -365.951794
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1920.082786141
Atomization energy at 298.15 K (kcal/mol): -1933.5108512321
Atomization enthalpy at 298.15 K (kcal/mol): -1944.772755255
Atomization free energy at 298.15 K (kcal/mol): -1783.4834894761