Molecule SMILES: CC(O)C1C(C)OC1C
Rotational constants A, B, C (GHz): 2.00715, 1.46166, 0.98923
Dipole moment mu (Debye): 2.5411
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1300.07
Zero-point vibrational energy (Hartree): 0.203541
Internal energy at 0 K (Hartree): -425.417294
Internal energy at 298.15 K (Hartree): -425.406788
Enthalpy at 298.15 K (Hartree): -425.405844
Free energy at 298.15 K (Hartree): -425.452758
Heat capacity at 298.15 K (cal/mol K): 39.006
Atomization energy at 0 K (kcal/mol): -2106.4912371901
Atomization energy at 298.15 K (kcal/mol): -2120.339733311
Atomization enthalpy at 298.15 K (kcal/mol): -2133.380625349
Atomization free energy at 298.15 K (kcal/mol): -1952.4923709731