Molecule SMILES: CC1OC(=O)C(C)(C)O1
Rotational constants A, B, C (GHz): 2.43045, 1.48778, 1.20175
Dipole moment mu (Debye): 2.913
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1130.9347
Zero-point vibrational energy (Hartree): 0.156975
Internal energy at 0 K (Hartree): -460.225989
Internal energy at 298.15 K (Hartree): -460.216629
Enthalpy at 298.15 K (Hartree): -460.215684
Free energy at 298.15 K (Hartree): -460.259872
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -1850.4550150101
Atomization energy at 298.15 K (kcal/mol): -1861.46779796
Atomization enthalpy at 298.15 K (kcal/mol): -1872.136078469
Atomization free energy at 298.15 K (kcal/mol): -1721.949956936