Molecule SMILES: CC1(C)COCC(O)C1
Rotational constants A, B, C (GHz): 2.39178, 1.30904, 1.07473
Dipole moment mu (Debye): 0.3677
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1253.1677
Zero-point vibrational energy (Hartree): 0.205637
Internal energy at 0 K (Hartree): -425.440066
Internal energy at 298.15 K (Hartree): -425.430564
Enthalpy at 298.15 K (Hartree): -425.42962
Free energy at 298.15 K (Hartree): -425.473416
Heat capacity at 298.15 K (cal/mol K): 37.432
Atomization energy at 0 K (kcal/mol): -2120.7808721381
Atomization energy at 298.15 K (kcal/mol): -2135.259387295
Atomization enthalpy at 298.15 K (kcal/mol): -2148.3002793331
Atomization free energy at 298.15 K (kcal/mol): -1965.455451895