Molecule SMILES: O=CC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.40063, 1.62977, 1.34911
Dipole moment mu (Debye): 3.0169
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 907.7903
Zero-point vibrational energy (Hartree): 0.131258
Internal energy at 0 K (Hartree): -346.606277
Internal energy at 298.15 K (Hartree): -346.599434
Enthalpy at 298.15 K (Hartree): -346.59849
Free energy at 298.15 K (Hartree): -346.637773
Heat capacity at 298.15 K (cal/mol K): 26.065
Atomization energy at 0 K (kcal/mol): -1639.12253399
Atomization energy at 298.15 K (kcal/mol): -1649.04972637
Atomization enthalpy at 298.15 K (kcal/mol): -1657.940273882
Atomization free energy at 298.15 K (kcal/mol): -1532.129739454