Molecule SMILES: COC12CC1OC1CC21
Rotational constants A, B, C (GHz): 2.84348, 1.48722, 1.34672
Dipole moment mu (Debye): 1.2565
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1046.0583
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -422.971144
Internal energy at 298.15 K (Hartree): -422.963177
Enthalpy at 298.15 K (Hartree): -422.962232
Free energy at 298.15 K (Hartree): -423.0035
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1827.213336668
Atomization energy at 298.15 K (kcal/mol): -1839.1008671641
Atomization enthalpy at 298.15 K (kcal/mol): -1849.769147673
Atomization free energy at 298.15 K (kcal/mol): -1698.006096023