Molecule SMILES: O1CC2(C1)C1CC2C1
Rotational constants A, B, C (GHz): 4.62416, 1.79708, 1.55604
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 858.3303
Zero-point vibrational energy (Hartree): 0.155486
Internal energy at 0 K (Hartree): -347.725741
Internal energy at 298.15 K (Hartree): -347.719193
Enthalpy at 298.15 K (Hartree): -347.718249
Free energy at 298.15 K (Hartree): -347.756542
Heat capacity at 298.15 K (cal/mol K): 25.88
Atomization energy at 0 K (kcal/mol): -1713.7446492521
Atomization energy at 298.15 K (kcal/mol): -1725.634062275
Atomization enthalpy at 298.15 K (kcal/mol): -1735.710601797
Atomization free energy at 298.15 K (kcal/mol): -1592.944774189