Molecule SMILES: CCC(OC)C(C)(C)O
Rotational constants A, B, C (GHz): 1.92173, 1.28302, 0.96529
Dipole moment mu (Debye): 1.0934
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1407.8114
Zero-point vibrational energy (Hartree): 0.224435
Internal energy at 0 K (Hartree): -426.626776
Internal energy at 298.15 K (Hartree): -426.614755
Enthalpy at 298.15 K (Hartree): -426.61381
Free energy at 298.15 K (Hartree): -426.663563
Heat capacity at 298.15 K (cal/mol K): 43.85
Atomization energy at 0 K (kcal/mol): -2237.6004576141
Atomization energy at 298.15 K (kcal/mol): -2252.275383088
Atomization enthalpy at 298.15 K (kcal/mol): -2266.501639627
Atomization free energy at 298.15 K (kcal/mol): -2071.060824032