Molecule SMILES: Cn1c2c(cn1)CCC2
Rotational constants A, B, C (GHz): 3.12506, 1.54113, 1.06371
Dipole moment mu (Debye): 2.5825
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1136.484
Zero-point vibrational energy (Hartree): 0.162815
Internal energy at 0 K (Hartree): -382.103173
Internal energy at 298.15 K (Hartree): -382.095186
Enthalpy at 298.15 K (Hartree): -382.094242
Free energy at 298.15 K (Hartree): -382.136334
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1885.863465353
Atomization energy at 298.15 K (kcal/mol): -1897.738445669
Atomization enthalpy at 298.15 K (kcal/mol): -1908.407353687
Atomization free energy at 298.15 K (kcal/mol): -1757.057202959