Molecule SMILES: CC1(C)OC(CO)C1=O
Rotational constants A, B, C (GHz): 2.52287, 1.19547, 1.02386
Dipole moment mu (Debye): 2.0811
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1256.2691
Zero-point vibrational energy (Hartree): 0.155869
Internal energy at 0 K (Hartree): -460.166579
Internal energy at 298.15 K (Hartree): -460.156615
Enthalpy at 298.15 K (Hartree): -460.155671
Free energy at 298.15 K (Hartree): -460.201689
Heat capacity at 298.15 K (cal/mol K): 35.766
Atomization energy at 0 K (kcal/mol): -1813.1747053201
Atomization energy at 298.15 K (kcal/mol): -1823.8084728341
Atomization enthalpy at 298.15 K (kcal/mol): -1834.477380852
Atomization free energy at 298.15 K (kcal/mol): -1685.4396007891