Molecule SMILES: OC12CC3CCC1C23
Rotational constants A, B, C (GHz): 4.0382, 2.02315, 1.73537
Dipole moment mu (Debye): 1.2243
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 811.3083
Zero-point vibrational energy (Hartree): 0.155949
Internal energy at 0 K (Hartree): -347.785157
Internal energy at 298.15 K (Hartree): -347.778579
Enthalpy at 298.15 K (Hartree): -347.777635
Free energy at 298.15 K (Hartree): -347.815352
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1751.0287239961
Atomization energy at 298.15 K (kcal/mol): -1762.899311749
Atomization enthalpy at 298.15 K (kcal/mol): -1772.975851271
Atomization free energy at 298.15 K (kcal/mol): -1629.848578479