Molecule SMILES: CC1CCC2CCC2C1
Rotational constants A, B, C (GHz): 2.80273, 1.28888, 1.02455
Dipole moment mu (Debye): 0.1807
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3515
Electronic spatial extent r2 (Bohr^2): 1298.0689
Zero-point vibrational energy (Hartree): 0.232234
Internal energy at 0 K (Hartree): -352.374066
Internal energy at 298.15 K (Hartree): -352.365561
Enthalpy at 298.15 K (Hartree): -352.364617
Free energy at 298.15 K (Hartree): -352.406674
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -2352.3743637501
Atomization energy at 298.15 K (kcal/mol): -2369.2568658861
Atomization enthalpy at 298.15 K (kcal/mol): -2383.483749934
Atomization free energy at 298.15 K (kcal/mol): -2183.7244174011