Molecule SMILES: CC(CO)C1CC2OC12
Rotational constants A, B, C (GHz): 3.09619, 1.03908, 0.87377
Dipole moment mu (Debye): 1.8031
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1371.3973
Zero-point vibrational energy (Hartree): 0.18141
Internal energy at 0 K (Hartree): -424.181444
Internal energy at 298.15 K (Hartree): -424.172137
Enthalpy at 298.15 K (Hartree): -424.171193
Free energy at 298.15 K (Hartree): -424.215772
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1958.8358594541
Atomization energy at 298.15 K (kcal/mol): -1971.6596333781
Atomization enthalpy at 298.15 K (kcal/mol): -1983.514533406
Atomization free energy at 298.15 K (kcal/mol): -1817.495104785