Molecule SMILES: CC12CC1C1(O)COC21
Rotational constants A, B, C (GHz): 2.65206, 1.56686, 1.36754
Dipole moment mu (Debye): 0.7394
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1038.3853
Zero-point vibrational energy (Hartree): 0.158297
Internal energy at 0 K (Hartree): -422.964586
Internal energy at 298.15 K (Hartree): -422.956478
Enthalpy at 298.15 K (Hartree): -422.955534
Free energy at 298.15 K (Hartree): -422.996597
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1823.0981326461
Atomization energy at 298.15 K (kcal/mol): -1834.8971843731
Atomization enthalpy at 298.15 K (kcal/mol): -1845.566092391
Atomization free energy at 298.15 K (kcal/mol): -1693.6744013961