Molecule SMILES: C1C2CCC=CC=CC12
Rotational constants A, B, C (GHz): 2.1514, 1.87395, 1.25801
Dipole moment mu (Debye): 0.5326
Isotropic polarizability alpha (Bohr^3): 90.99
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1085.1925
Zero-point vibrational energy (Hartree): 0.185849
Internal energy at 0 K (Hartree): -349.947067
Internal energy at 298.15 K (Hartree): -349.939333
Enthalpy at 298.15 K (Hartree): -349.938389
Free energy at 298.15 K (Hartree): -349.978843
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -2085.113888087
Atomization energy at 298.15 K (kcal/mol): -2098.9259886861
Atomization enthalpy at 298.15 K (kcal/mol): -2110.780888714
Atomization free energy at 298.15 K (kcal/mol): -1942.683777794