Molecule SMILES: CC1C2CCCC1C=C2
Rotational constants A, B, C (GHz): 2.05965, 1.83412, 1.71358
Dipole moment mu (Debye): 0.128
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1022.2228
Zero-point vibrational energy (Hartree): 0.209968
Internal energy at 0 K (Hartree): -351.181781
Internal energy at 298.15 K (Hartree): -351.174132
Enthalpy at 298.15 K (Hartree): -351.173188
Free energy at 298.15 K (Hartree): -351.213127
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -2232.056415599
Atomization energy at 298.15 K (kcal/mol): -2247.6989599511
Atomization enthalpy at 298.15 K (kcal/mol): -2260.739851989
Atomization free energy at 298.15 K (kcal/mol): -2075.985514664