Molecule SMILES: C1CC11C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.65388, 1.78117, 1.58698
Dipole moment mu (Debye): 0.2195
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 978.2964
Zero-point vibrational energy (Hartree): 0.185769
Internal energy at 0 K (Hartree): -349.949833
Internal energy at 298.15 K (Hartree): -349.942716
Enthalpy at 298.15 K (Hartree): -349.941772
Free energy at 298.15 K (Hartree): -349.980779
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -2086.8495779811
Atomization energy at 298.15 K (kcal/mol): -2101.0488516331
Atomization enthalpy at 298.15 K (kcal/mol): -2112.903751661
Atomization free energy at 298.15 K (kcal/mol): -1943.898635218