Molecule SMILES: Cn1ccc2c1CCC2
Rotational constants A, B, C (GHz): 2.98913, 1.55695, 1.05443
Dipole moment mu (Debye): 1.9107
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1159.8974
Zero-point vibrational energy (Hartree): 0.17395
Internal energy at 0 K (Hartree): -366.059045
Internal energy at 298.15 K (Hartree): -366.050826
Enthalpy at 298.15 K (Hartree): -366.049882
Free energy at 298.15 K (Hartree): -366.092235
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -2006.776919545
Atomization energy at 298.15 K (kcal/mol): -2019.395498026
Atomization enthalpy at 298.15 K (kcal/mol): -2030.657402049
Atomization free energy at 298.15 K (kcal/mol): -1871.611480945