Molecule SMILES: CC(CO)C(=O)CCO
Rotational constants A, B, C (GHz): 3.87405, 0.66216, 0.62987
Dipole moment mu (Debye): 0.2553
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1821.3228
Zero-point vibrational energy (Hartree): 0.178904
Internal energy at 0 K (Hartree): -461.371822
Internal energy at 298.15 K (Hartree): -461.36041
Enthalpy at 298.15 K (Hartree): -461.359466
Free energy at 298.15 K (Hartree): -461.409852
Heat capacity at 298.15 K (cal/mol K): 39.143
Atomization energy at 0 K (kcal/mol): -1941.6239150931
Atomization energy at 298.15 K (kcal/mol): -1953.1261550631
Atomization enthalpy at 298.15 K (kcal/mol): -1964.981055091
Atomization free energy at 298.15 K (kcal/mol): -1802.3501750701