Molecule SMILES: COC(C)(CO)CCO
Rotational constants A, B, C (GHz): 2.04289, 1.0213, 0.89907
Dipole moment mu (Debye): 2.3347
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1468.8369
Zero-point vibrational energy (Hartree): 0.202667
Internal energy at 0 K (Hartree): -462.543236
Internal energy at 298.15 K (Hartree): -462.531856
Enthalpy at 298.15 K (Hartree): -462.530912
Free energy at 298.15 K (Hartree): -462.579763
Heat capacity at 298.15 K (cal/mol K): 41.152
Atomization energy at 0 K (kcal/mol): -2048.8451229051
Atomization energy at 298.15 K (kcal/mol): -2062.144548651
Atomization enthalpy at 298.15 K (kcal/mol): -2075.185440689
Atomization free energy at 298.15 K (kcal/mol): -1895.257275083