Molecule SMILES: CCC(CO)CCCO
Rotational constants A, B, C (GHz): 2.08673, 0.70619, 0.55897
Dipole moment mu (Debye): 2.1323
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 2044.4238
Zero-point vibrational energy (Hartree): 0.226584
Internal energy at 0 K (Hartree): -426.621818
Internal energy at 298.15 K (Hartree): -426.609776
Enthalpy at 298.15 K (Hartree): -426.608831
Free energy at 298.15 K (Hartree): -426.660369
Heat capacity at 298.15 K (cal/mol K): 42.167
Atomization energy at 0 K (kcal/mol): -2234.4892679921
Atomization energy at 298.15 K (kcal/mol): -2249.1510157771
Atomization enthalpy at 298.15 K (kcal/mol): -2263.3772723161
Atomization free energy at 298.15 K (kcal/mol): -2069.056560286