Molecule SMILES: CC12CCC34CC(C13)N24
Rotational constants A, B, C (GHz): 2.88712, 2.04652, 1.4415
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 958.2527
Zero-point vibrational energy (Hartree): 0.172574
Internal energy at 0 K (Hartree): -365.927049
Internal energy at 298.15 K (Hartree): -365.919972
Enthalpy at 298.15 K (Hartree): -365.919028
Free energy at 298.15 K (Hartree): -365.957919
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1923.9482415811
Atomization energy at 298.15 K (kcal/mol): -1937.2834353401
Atomization enthalpy at 298.15 K (kcal/mol): -1948.545339363
Atomization free energy at 298.15 K (kcal/mol): -1787.3269821011