Molecule SMILES: CC(C)C1(O)COC1=O
Rotational constants A, B, C (GHz): 2.10139, 1.44067, 1.40119
Dipole moment mu (Debye): 2.9949
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1094.9554
Zero-point vibrational energy (Hartree): 0.156976
Internal energy at 0 K (Hartree): -460.188174
Internal energy at 298.15 K (Hartree): -460.178511
Enthalpy at 298.15 K (Hartree): -460.177567
Free energy at 298.15 K (Hartree): -460.222601
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1826.7257621751
Atomization energy at 298.15 K (kcal/mol): -1837.548409898
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2173179161
Atomization free energy at 298.15 K (kcal/mol): -1698.562068997