Molecule SMILES: CCc1ccc2n1CC2
Rotational constants A, B, C (GHz): 2.8287, 1.40643, 1.01416
Dipole moment mu (Debye): 1.9609
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1224.5964
Zero-point vibrational energy (Hartree): 0.172535
Internal energy at 0 K (Hartree): -366.024372
Internal energy at 298.15 K (Hartree): -366.015797
Enthalpy at 298.15 K (Hartree): -366.014853
Free energy at 298.15 K (Hartree): -366.058615
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1985.0192999881
Atomization energy at 298.15 K (kcal/mol): -1997.4144852651
Atomization enthalpy at 298.15 K (kcal/mol): -2008.676389288
Atomization free energy at 298.15 K (kcal/mol): -1850.514628365