Molecule SMILES: OC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.34668, 2.36015, 1.89644
Dipole moment mu (Debye): 1.3025
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 776.3251
Zero-point vibrational energy (Hartree): 0.15613
Internal energy at 0 K (Hartree): -347.763457
Internal energy at 298.15 K (Hartree): -347.757201
Enthalpy at 298.15 K (Hartree): -347.756257
Free energy at 298.15 K (Hartree): -347.79321
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1737.4117786961
Atomization energy at 298.15 K (kcal/mol): -1749.484424347
Atomization enthalpy at 298.15 K (kcal/mol): -1759.560963869
Atomization free energy at 298.15 K (kcal/mol): -1615.954274201