Molecule SMILES: CC(CO)CC1CO1
Rotational constants A, B, C (GHz): 5.58441, 0.92898, 0.84406
Dipole moment mu (Debye): 2.6943
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1362.7873
Zero-point vibrational energy (Hartree): 0.175187
Internal energy at 0 K (Hartree): -386.114355
Internal energy at 298.15 K (Hartree): -386.104921
Enthalpy at 298.15 K (Hartree): -386.103977
Free energy at 298.15 K (Hartree): -386.148962
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1820.584959101
Atomization energy at 298.15 K (kcal/mol): -1832.439859129
Atomization enthalpy at 298.15 K (kcal/mol): -1843.702390661
Atomization free energy at 298.15 K (kcal/mol): -1688.546397848