Molecule SMILES: CC1OCCC(=O)O1
Rotational constants A, B, C (GHz): 3.33273, 1.93309, 1.2968
Dipole moment mu (Debye): 3.5159
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 923.819
Zero-point vibrational energy (Hartree): 0.130817
Internal energy at 0 K (Hartree): -420.923833
Internal energy at 298.15 K (Hartree): -420.916419
Enthalpy at 298.15 K (Hartree): -420.915475
Free energy at 298.15 K (Hartree): -420.955773
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1565.0400764681
Atomization energy at 298.15 K (kcal/mol): -1574.607706191
Atomization enthalpy at 298.15 K (kcal/mol): -1583.498253703
Atomization free energy at 298.15 K (kcal/mol): -1457.8138485841