Molecule SMILES: OC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 4.27543, 1.41627, 1.21593
Dipole moment mu (Debye): 1.4188
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1047.8274
Zero-point vibrational energy (Hartree): 0.178161
Internal energy at 0 K (Hartree): -349.004253
Internal energy at 298.15 K (Hartree): -348.996367
Enthalpy at 298.15 K (Hartree): -348.995423
Free energy at 298.15 K (Hartree): -349.037089
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1888.170815946
Atomization energy at 298.15 K (kcal/mol): -1900.9977274151
Atomization enthalpy at 298.15 K (kcal/mol): -1912.260258947
Atomization free energy at 298.15 K (kcal/mol): -1755.276959926