Molecule SMILES: CCc1ncnn1CC
Rotational constants A, B, C (GHz): 1.90762, 1.70406, 1.02151
Dipole moment mu (Debye): 3.3205
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1234.0282
Zero-point vibrational energy (Hartree): 0.172497
Internal energy at 0 K (Hartree): -399.372359
Internal energy at 298.15 K (Hartree): -399.363136
Enthalpy at 298.15 K (Hartree): -399.362192
Free energy at 298.15 K (Hartree): -399.407221
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1905.833311769
Atomization energy at 298.15 K (kcal/mol): -1917.820616196
Atomization enthalpy at 298.15 K (kcal/mol): -1929.082520219
Atomization free energy at 298.15 K (kcal/mol): -1771.100854379