Molecule SMILES: COC(C)C(C)CO
Rotational constants A, B, C (GHz): 3.66072, 1.13251, 0.91983
Dipole moment mu (Debye): 2.2885
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1310.7419
Zero-point vibrational energy (Hartree): 0.197195
Internal energy at 0 K (Hartree): -387.329787
Internal energy at 298.15 K (Hartree): -387.319149
Enthalpy at 298.15 K (Hartree): -387.318205
Free energy at 298.15 K (Hartree): -387.365425
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -1955.4278580751
Atomization energy at 298.15 K (kcal/mol): -1968.304342755
Atomization enthalpy at 298.15 K (kcal/mol): -1980.752866297
Atomization free energy at 298.15 K (kcal/mol): -1810.665296829