Molecule SMILES: CN1CCn2c1ncc2
Rotational constants A, B, C (GHz): 3.04464, 1.75407, 1.14869
Dipole moment mu (Debye): 3.8781
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1051.1844
Zero-point vibrational energy (Hartree): 0.151374
Internal energy at 0 K (Hartree): -398.16391
Internal energy at 298.15 K (Hartree): -398.156324
Enthalpy at 298.15 K (Hartree): -398.15538
Free energy at 298.15 K (Hartree): -398.195929
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1775.372308142
Atomization energy at 298.15 K (kcal/mol): -1786.609739314
Atomization enthalpy at 298.15 K (kcal/mol): -1796.685651327
Atomization free energy at 298.15 K (kcal/mol): -1652.226804437