Molecule SMILES: COC12CC1(O)COC2
Rotational constants A, B, C (GHz): 2.51942, 1.55585, 1.17232
Dipole moment mu (Debye): 2.5027
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1102.0338
Zero-point vibrational energy (Hartree): 0.158174
Internal energy at 0 K (Hartree): -460.130786
Internal energy at 298.15 K (Hartree): -460.121941
Enthalpy at 298.15 K (Hartree): -460.120997
Free energy at 298.15 K (Hartree): -460.164082
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1790.7142756831
Atomization energy at 298.15 K (kcal/mol): -1802.0502257681
Atomization enthalpy at 298.15 K (kcal/mol): -1812.719133786
Atomization free energy at 298.15 K (kcal/mol): -1661.8408698261