Molecule SMILES: C1C2C1C13CCCC21N3
Rotational constants A, B, C (GHz): 3.10049, 1.65999, 1.63812
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 949.3339
Zero-point vibrational energy (Hartree): 0.174836
Internal energy at 0 K (Hartree): -365.95978
Internal energy at 298.15 K (Hartree): -365.953029
Enthalpy at 298.15 K (Hartree): -365.952084
Free energy at 298.15 K (Hartree): -365.990399
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1944.4872386601
Atomization energy at 298.15 K (kcal/mol): -1958.0270003531
Atomization enthalpy at 298.15 K (kcal/mol): -1969.288276867
Atomization free energy at 298.15 K (kcal/mol): -1807.7084744211