Molecule SMILES: CC1CCC=C1C
Rotational constants A, B, C (GHz): 3.35545, 2.79855, 1.64619
Dipole moment mu (Debye): 0.2568
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 813.6284
Zero-point vibrational energy (Hartree): 0.172154
Internal energy at 0 K (Hartree): -273.8121
Internal energy at 298.15 K (Hartree): -273.804551
Enthalpy at 298.15 K (Hartree): -273.803607
Free energy at 298.15 K (Hartree): -273.843351
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1808.11698278
Atomization energy at 298.15 K (kcal/mol): -1820.266812038
Atomization enthalpy at 298.15 K (kcal/mol): -1830.936975074
Atomization free energy at 298.15 K (kcal/mol): -1683.611667072