Molecule SMILES: COC1CC2CC12O
Rotational constants A, B, C (GHz): 3.52133, 1.61029, 1.35489
Dipole moment mu (Debye): 0.8406
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 976.3702
Zero-point vibrational energy (Hartree): 0.152609
Internal energy at 0 K (Hartree): -384.89478
Internal energy at 298.15 K (Hartree): -384.886618
Enthalpy at 298.15 K (Hartree): -384.885674
Free energy at 298.15 K (Hartree): -384.927171
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1683.1422903401
Atomization energy at 298.15 K (kcal/mol): -1694.0182763281
Atomization enthalpy at 298.15 K (kcal/mol): -1704.09481585
Atomization free energy at 298.15 K (kcal/mol): -1563.084130915