Molecule SMILES: CC1(CC1)n2nccn2
Rotational constants A, B, C (GHz): 3.57626, 1.25107, 1.2365
Dipole moment mu (Debye): 0.5536
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1103.9576
Zero-point vibrational energy (Hartree): 0.149145
Internal energy at 0 K (Hartree): -398.124708
Internal energy at 298.15 K (Hartree): -398.116705
Enthalpy at 298.15 K (Hartree): -398.115761
Free energy at 298.15 K (Hartree): -398.158445
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1750.772700324
Atomization energy at 298.15 K (kcal/mol): -1761.7484602431
Atomization enthalpy at 298.15 K (kcal/mol): -1771.824372256
Atomization free energy at 298.15 K (kcal/mol): -1628.705257081