Molecule SMILES: CC(O)C(C)OC1CC1
Rotational constants A, B, C (GHz): 2.75172, 0.97446, 0.86327
Dipole moment mu (Debye): 2.1604
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1483.2065
Zero-point vibrational energy (Hartree): 0.202986
Internal energy at 0 K (Hartree): -425.408096
Internal energy at 298.15 K (Hartree): -425.39751
Enthalpy at 298.15 K (Hartree): -425.396565
Free energy at 298.15 K (Hartree): -425.444268
Heat capacity at 298.15 K (cal/mol K): 39.27
Atomization energy at 0 K (kcal/mol): -2100.7194094081
Atomization energy at 298.15 K (kcal/mol): -2114.517704809
Atomization enthalpy at 298.15 K (kcal/mol): -2127.557969338
Atomization free energy at 298.15 K (kcal/mol): -1947.164819563