Molecule SMILES: C1C23CCC12C=CC3
Rotational constants A, B, C (GHz): 3.69279, 2.25841, 2.02099
Dipole moment mu (Debye): 0.2899
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 769.0071
Zero-point vibrational energy (Hartree): 0.156314
Internal energy at 0 K (Hartree): -310.637962
Internal energy at 298.15 K (Hartree): -310.63172
Enthalpy at 298.15 K (Hartree): -310.630776
Free energy at 298.15 K (Hartree): -310.667773
Heat capacity at 298.15 K (cal/mol K): 26.262
Atomization energy at 0 K (kcal/mol): -1795.338389504
Atomization energy at 298.15 K (kcal/mol): -1807.42044779
Atomization enthalpy at 298.15 K (kcal/mol): -1817.496987312
Atomization free energy at 298.15 K (kcal/mol): -1674.1733042031