Molecule SMILES: CC(CO)C1C2COC12
Rotational constants A, B, C (GHz): 3.06389, 1.02506, 0.93167
Dipole moment mu (Debye): 1.9457
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1349.42
Zero-point vibrational energy (Hartree): 0.181436
Internal energy at 0 K (Hartree): -424.171946
Internal energy at 298.15 K (Hartree): -424.162512
Enthalpy at 298.15 K (Hartree): -424.161568
Free energy at 298.15 K (Hartree): -424.206789
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1952.8757789721
Atomization energy at 298.15 K (kcal/mol): -1965.619859253
Atomization enthalpy at 298.15 K (kcal/mol): -1977.474759281
Atomization free energy at 298.15 K (kcal/mol): -1811.858191438