Molecule SMILES: CC1(C)OC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.98655, 1.49936, 1.32671
Dipole moment mu (Debye): 2.1847
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1040.7858
Zero-point vibrational energy (Hartree): 0.157376
Internal energy at 0 K (Hartree): -460.14291
Internal energy at 298.15 K (Hartree): -460.134312
Enthalpy at 298.15 K (Hartree): -460.133368
Free energy at 298.15 K (Hartree): -460.175677
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1798.322194799
Atomization energy at 298.15 K (kcal/mol): -1809.8131396071
Atomization enthalpy at 298.15 K (kcal/mol): -1820.4820476251
Atomization free energy at 298.15 K (kcal/mol): -1669.116836681