Molecule SMILES: OC1C2CC=CC=CC12
Rotational constants A, B, C (GHz): 2.63306, 1.57799, 1.24694
Dipole moment mu (Debye): 1.2132
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1063.191
Zero-point vibrational energy (Hartree): 0.160907
Internal energy at 0 K (Hartree): -385.879775
Internal energy at 298.15 K (Hartree): -385.87171
Enthalpy at 298.15 K (Hartree): -385.870766
Free energy at 298.15 K (Hartree): -385.912622
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1906.55431961
Atomization energy at 298.15 K (kcal/mol): -1918.380981733
Atomization enthalpy at 298.15 K (kcal/mol): -1929.049889751
Atomization free energy at 298.15 K (kcal/mol): -1777.911209556