Molecule SMILES: COC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.86743, 1.97153, 1.64742
Dipole moment mu (Debye): 1.0965
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 851.5181
Zero-point vibrational energy (Hartree): 0.154057
Internal energy at 0 K (Hartree): -347.719704
Internal energy at 298.15 K (Hartree): -347.712678
Enthalpy at 298.15 K (Hartree): -347.711734
Free energy at 298.15 K (Hartree): -347.750895
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1709.956377419
Atomization energy at 298.15 K (kcal/mol): -1721.54584114
Atomization enthalpy at 298.15 K (kcal/mol): -1731.622380662
Atomization free energy at 298.15 K (kcal/mol): -1589.401230866