Molecule SMILES: CC1=CC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.65107, 1.49743, 1.37872
Dipole moment mu (Debye): 0.2852
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1037.2486
Zero-point vibrational energy (Hartree): 0.186068
Internal energy at 0 K (Hartree): -349.956214
Internal energy at 298.15 K (Hartree): -349.949221
Enthalpy at 298.15 K (Hartree): -349.948277
Free energy at 298.15 K (Hartree): -349.987157
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -2090.85371291
Atomization energy at 298.15 K (kcal/mol): -2105.1307976781
Atomization enthalpy at 298.15 K (kcal/mol): -2116.985697706
Atomization free energy at 298.15 K (kcal/mol): -1947.9008876201