Molecule SMILES: CC1CCCCC=C1C
Rotational constants A, B, C (GHz): 2.21717, 1.41721, 0.97909
Dipole moment mu (Debye): 0.2591
Isotropic polarizability alpha (Bohr^3): 94.8
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1340.2673
Zero-point vibrational energy (Hartree): 0.230586
Internal energy at 0 K (Hartree): -352.381454
Internal energy at 298.15 K (Hartree): -352.372037
Enthalpy at 298.15 K (Hartree): -352.371092
Free energy at 298.15 K (Hartree): -352.414968
Heat capacity at 298.15 K (cal/mol K): 37.539
Atomization energy at 0 K (kcal/mol): -2357.0104002421
Atomization energy at 298.15 K (kcal/mol): -2373.3206141701
Atomization enthalpy at 298.15 K (kcal/mol): -2387.546870709
Atomization free energy at 298.15 K (kcal/mol): -2188.928977047