Molecule SMILES: CCC(O)(CO)CCO
Rotational constants A, B, C (GHz): 2.36116, 0.96007, 0.83516
Dipole moment mu (Debye): 1.379
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1513.801
Zero-point vibrational energy (Hartree): 0.202173
Internal energy at 0 K (Hartree): -462.551711
Internal energy at 298.15 K (Hartree): -462.539902
Enthalpy at 298.15 K (Hartree): -462.538957
Free energy at 298.15 K (Hartree): -462.589041
Heat capacity at 298.15 K (cal/mol K): 42.148
Atomization energy at 0 K (kcal/mol): -2054.1632616801
Atomization energy at 298.15 K (kcal/mol): -2067.1934860651
Atomization enthalpy at 298.15 K (kcal/mol): -2080.233750594
Atomization free energy at 298.15 K (kcal/mol): -1901.079303585