Molecule SMILES: CC1CCC2CCC1C2
Rotational constants A, B, C (GHz): 2.45503, 1.59846, 1.38905
Dipole moment mu (Debye): 0.0537
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3542
Electronic spatial extent r2 (Bohr^2): 1114.8967
Zero-point vibrational energy (Hartree): 0.233895
Internal energy at 0 K (Hartree): -352.396335
Internal energy at 298.15 K (Hartree): -352.388323
Enthalpy at 298.15 K (Hartree): -352.387379
Free energy at 298.15 K (Hartree): -352.428182
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -2366.3483616711
Atomization energy at 298.15 K (kcal/mol): -2383.5402257441
Atomization enthalpy at 298.15 K (kcal/mol): -2397.767109792
Atomization free energy at 298.15 K (kcal/mol): -2197.2208809731