Molecule SMILES: OC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.83913, 2.43126, 2.3727
Dipole moment mu (Debye): 1.4944
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 659.6308
Zero-point vibrational energy (Hartree): 0.150865
Internal energy at 0 K (Hartree): -309.703111
Internal energy at 298.15 K (Hartree): -309.697057
Enthalpy at 298.15 K (Hartree): -309.696113
Free energy at 298.15 K (Hartree): -309.732553
Heat capacity at 298.15 K (cal/mol K): 24.476
Atomization energy at 0 K (kcal/mol): -1603.39217153
Atomization energy at 298.15 K (kcal/mol): -1614.702393746
Atomization enthalpy at 298.15 K (kcal/mol): -1624.186564772
Atomization free energy at 298.15 K (kcal/mol): -1490.866630141