Molecule SMILES: Cn1cnc2c1non2
Rotational constants A, B, C (GHz): 3.48238, 1.74105, 1.16931
Dipole moment mu (Debye): 6.1741
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 956.8201
Zero-point vibrational energy (Hartree): 0.09142
Internal energy at 0 K (Hartree): -448.882492
Internal energy at 298.15 K (Hartree): -448.875761
Enthalpy at 298.15 K (Hartree): -448.874817
Free energy at 298.15 K (Hartree): -448.914038
Heat capacity at 298.15 K (cal/mol K): 24.642
Atomization energy at 0 K (kcal/mol): -1314.185196101
Atomization energy at 298.15 K (kcal/mol): -1321.51512873
Atomization enthalpy at 298.15 K (kcal/mol): -1328.626060718
Atomization free energy at 298.15 K (kcal/mol): -1223.606154478