Molecule SMILES: Cn1cnnc1
Rotational constants A, B, C (GHz): 9.5155, 3.65372, 2.68514
Dipole moment mu (Debye): 5.9568
Isotropic polarizability alpha (Bohr^3): 46.86
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 471.1624
Zero-point vibrational energy (Hartree): 0.086813
Internal energy at 0 K (Hartree): -281.482892
Internal energy at 298.15 K (Hartree): -281.477525
Enthalpy at 298.15 K (Hartree): -281.476581
Free energy at 298.15 K (Hartree): -281.512576
Heat capacity at 298.15 K (cal/mol K): 17.816
Atomization energy at 0 K (kcal/mol): -1060.256776652
Atomization energy at 298.15 K (kcal/mol): -1066.66489856
Atomization enthalpy at 298.15 K (kcal/mol): -1072.591721065
Atomization free energy at 298.15 K (kcal/mol): -989.769318191