Molecule SMILES: COCC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.98366, 0.95555, 0.8546
Dipole moment mu (Debye): 1.0599
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1424.3234
Zero-point vibrational energy (Hartree): 0.183186
Internal energy at 0 K (Hartree): -387.073275
Internal energy at 298.15 K (Hartree): -387.064578
Enthalpy at 298.15 K (Hartree): -387.063633
Free energy at 298.15 K (Hartree): -387.107072
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -2027.6346911961
Atomization energy at 298.15 K (kcal/mol): -2040.8418731191
Atomization enthalpy at 298.15 K (kcal/mol): -2052.696145638
Atomization free energy at 298.15 K (kcal/mol): -1886.2167529201