Molecule SMILES: OC1CC2CC1CCC2
Rotational constants A, B, C (GHz): 2.2272, 1.74022, 1.53006
Dipole moment mu (Debye): 1.3287
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1039.4745
Zero-point vibrational energy (Hartree): 0.210331
Internal energy at 0 K (Hartree): -388.322821
Internal energy at 298.15 K (Hartree): -388.315077
Enthalpy at 298.15 K (Hartree): -388.314133
Free energy at 298.15 K (Hartree): -388.354428
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -2183.884432196
Atomization energy at 298.15 K (kcal/mol): -2199.466735684
Atomization enthalpy at 298.15 K (kcal/mol): -2212.507627722
Atomization free energy at 298.15 K (kcal/mol): -2027.7212874381