Molecule SMILES: C1CCC=CCC1
Rotational constants A, B, C (GHz): 3.17121, 3.13517, 1.74776
Dipole moment mu (Debye): 0.2821
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 773.2471
Zero-point vibrational energy (Hartree): 0.174551
Internal energy at 0 K (Hartree): -273.802095
Internal energy at 298.15 K (Hartree): -273.795337
Enthalpy at 298.15 K (Hartree): -273.794393
Free energy at 298.15 K (Hartree): -273.832657
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1801.838755235
Atomization energy at 298.15 K (kcal/mol): -1814.4849441121
Atomization enthalpy at 298.15 K (kcal/mol): -1825.155107148
Atomization free energy at 298.15 K (kcal/mol): -1676.901085826