Molecule SMILES: CC(O)C1=COC(=O)O1
Rotational constants A, B, C (GHz): 3.55205, 1.06175, 0.97855
Dipole moment mu (Debye): 3.7197
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1219.0788
Zero-point vibrational energy (Hartree): 0.111481
Internal energy at 0 K (Hartree): -494.946825
Internal energy at 298.15 K (Hartree): -494.938505
Enthalpy at 298.15 K (Hartree): -494.937561
Free energy at 298.15 K (Hartree): -494.980335
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1539.2864795991
Atomization energy at 298.15 K (kcal/mol): -1547.3970334241
Atomization enthalpy at 298.15 K (kcal/mol): -1555.6939574221
Atomization free energy at 298.15 K (kcal/mol): -1437.03326054