Molecule SMILES: OC1CC=C2CC=CC12
Rotational constants A, B, C (GHz): 2.85446, 1.66188, 1.23383
Dipole moment mu (Debye): 1.6293
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1043.3136
Zero-point vibrational energy (Hartree): 0.16136
Internal energy at 0 K (Hartree): -385.906025
Internal energy at 298.15 K (Hartree): -385.898559
Enthalpy at 298.15 K (Hartree): -385.897615
Free energy at 298.15 K (Hartree): -385.937678
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1923.02643086
Atomization energy at 298.15 K (kcal/mol): -1935.228970874
Atomization enthalpy at 298.15 K (kcal/mol): -1945.897878892
Atomization free energy at 298.15 K (kcal/mol): -1793.6340750601