Molecule SMILES: CC1OC(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.3755, 1.48821, 1.18016
Dipole moment mu (Debye): 4.9331
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1120.942
Zero-point vibrational energy (Hartree): 0.157678
Internal energy at 0 K (Hartree): -460.219656
Internal energy at 298.15 K (Hartree): -460.210611
Enthalpy at 298.15 K (Hartree): -460.209667
Free energy at 298.15 K (Hartree): -460.252966
Heat capacity at 298.15 K (cal/mol K): 34.664
Atomization energy at 0 K (kcal/mol): -1846.4810005131
Atomization energy at 298.15 K (kcal/mol): -1857.691448798
Atomization enthalpy at 298.15 K (kcal/mol): -1868.3603568161
Atomization free energy at 298.15 K (kcal/mol): -1717.6163797821