Molecule SMILES: CC(O)C1(C)OCC1C
Rotational constants A, B, C (GHz): 2.078, 1.44527, 1.18553
Dipole moment mu (Debye): 0.9543
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1217.3549
Zero-point vibrational energy (Hartree): 0.203091
Internal energy at 0 K (Hartree): -425.417845
Internal energy at 298.15 K (Hartree): -425.407217
Enthalpy at 298.15 K (Hartree): -425.406272
Free energy at 298.15 K (Hartree): -425.453164
Heat capacity at 298.15 K (cal/mol K): 39.556
Atomization energy at 0 K (kcal/mol): -2106.8369946491
Atomization energy at 298.15 K (kcal/mol): -2120.6089346721
Atomization enthalpy at 298.15 K (kcal/mol): -2133.649199201
Atomization free energy at 298.15 K (kcal/mol): -1952.7471396271