Molecule SMILES: CC1(CC1)n2cccn2
Rotational constants A, B, C (GHz): 3.53987, 1.22891, 1.19097
Dipole moment mu (Debye): 2.1572
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1139.5477
Zero-point vibrational energy (Hartree): 0.160704
Internal energy at 0 K (Hartree): -382.081464
Internal energy at 298.15 K (Hartree): -382.073326
Enthalpy at 298.15 K (Hartree): -382.072382
Free energy at 298.15 K (Hartree): -382.114581
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1872.240872472
Atomization energy at 298.15 K (kcal/mol): -1884.0210989291
Atomization enthalpy at 298.15 K (kcal/mol): -1894.690006947
Atomization free energy at 298.15 K (kcal/mol): -1743.406999682