Molecule SMILES: CC(C)OCC(C)(C)O
Rotational constants A, B, C (GHz): 2.89958, 0.81582, 0.75773
Dipole moment mu (Debye): 0.4672
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1688.5297
Zero-point vibrational energy (Hartree): 0.224248
Internal energy at 0 K (Hartree): -426.636083
Internal energy at 298.15 K (Hartree): -426.624128
Enthalpy at 298.15 K (Hartree): -426.623184
Free energy at 298.15 K (Hartree): -426.673532
Heat capacity at 298.15 K (cal/mol K): 43.727
Atomization energy at 0 K (kcal/mol): -2243.4406838771
Atomization energy at 298.15 K (kcal/mol): -2258.157024945
Atomization enthalpy at 298.15 K (kcal/mol): -2272.383908993
Atomization free energy at 298.15 K (kcal/mol): -2077.3164612531