Molecule SMILES: O=CC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.82684, 1.3939, 1.34628
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 954.7144
Zero-point vibrational energy (Hartree): 0.113814
Internal energy at 0 K (Hartree): -457.757126
Internal energy at 298.15 K (Hartree): -457.750611
Enthalpy at 298.15 K (Hartree): -457.749666
Free energy at 298.15 K (Hartree): -457.788291
Heat capacity at 298.15 K (cal/mol K): 25.532
Atomization energy at 0 K (kcal/mol): -1556.9245025711
Atomization energy at 298.15 K (kcal/mol): -1566.1683376501
Atomization enthalpy at 298.15 K (kcal/mol): -1574.464634139
Atomization free energy at 298.15 K (kcal/mol): -1453.455798579