Molecule SMILES: CC(C)C1OC2C(O)C12
Rotational constants A, B, C (GHz): 2.69747, 1.20628, 1.15547
Dipole moment mu (Debye): 1.5493
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1218.1824
Zero-point vibrational energy (Hartree): 0.181256
Internal energy at 0 K (Hartree): -424.182778
Internal energy at 298.15 K (Hartree): -424.173586
Enthalpy at 298.15 K (Hartree): -424.172642
Free energy at 298.15 K (Hartree): -424.216534
Heat capacity at 298.15 K (cal/mol K): 35.33
Atomization energy at 0 K (kcal/mol): -1959.6729564601
Atomization energy at 298.15 K (kcal/mol): -1972.568893919
Atomization enthalpy at 298.15 K (kcal/mol): -1984.423793947
Atomization free energy at 298.15 K (kcal/mol): -1817.9732666431