Molecule SMILES: CC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.81801, 2.32117, 1.76564
Dipole moment mu (Debye): 0.1237
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 863.8303
Zero-point vibrational energy (Hartree): 0.17877
Internal energy at 0 K (Hartree): -311.879358
Internal energy at 298.15 K (Hartree): -311.872091
Enthalpy at 298.15 K (Hartree): -311.871147
Free energy at 298.15 K (Hartree): -311.910361
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1946.4739321541
Atomization energy at 298.15 K (kcal/mol): -1959.6898992031
Atomization enthalpy at 298.15 K (kcal/mol): -1970.952430735
Atomization free energy at 298.15 K (kcal/mol): -1812.6858758091