Molecule SMILES: CC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.86079, 2.36083, 1.73479
Dipole moment mu (Debye): 0.1298
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 860.5743
Zero-point vibrational energy (Hartree): 0.178793
Internal energy at 0 K (Hartree): -311.878856
Internal energy at 298.15 K (Hartree): -311.871637
Enthalpy at 298.15 K (Hartree): -311.870693
Free energy at 298.15 K (Hartree): -311.909811
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1946.158922636
Atomization energy at 298.15 K (kcal/mol): -1959.4050101171
Atomization enthalpy at 298.15 K (kcal/mol): -1970.667541649
Atomization free energy at 298.15 K (kcal/mol): -1812.340745859