Molecule SMILES: COC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.51026, 1.06306, 0.93035
Dipole moment mu (Debye): 2.7133
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1244.1561
Zero-point vibrational energy (Hartree): 0.111233
Internal energy at 0 K (Hartree): -494.951496
Internal energy at 298.15 K (Hartree): -494.942819
Enthalpy at 298.15 K (Hartree): -494.941875
Free energy at 298.15 K (Hartree): -494.986284
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -1542.2175741381
Atomization energy at 298.15 K (kcal/mol): -1550.1041072501
Atomization enthalpy at 298.15 K (kcal/mol): -1558.401031248
Atomization free energy at 298.15 K (kcal/mol): -1440.7663115811