Molecule SMILES: CC1(C)OC(=O)C1O
Rotational constants A, B, C (GHz): 2.92481, 1.89205, 1.51861
Dipole moment mu (Debye): 2.987
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 890.6775
Zero-point vibrational energy (Hartree): 0.127829
Internal energy at 0 K (Hartree): -420.909173
Internal energy at 298.15 K (Hartree): -420.900534
Enthalpy at 298.15 K (Hartree): -420.899589
Free energy at 298.15 K (Hartree): -420.942172
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1555.8407945281
Atomization energy at 298.15 K (kcal/mol): -1564.639725726
Atomization enthalpy at 298.15 K (kcal/mol): -1573.529645729
Atomization free energy at 298.15 K (kcal/mol): -1449.279098675