Molecule SMILES: CC1(COC1=O)OC=O
Rotational constants A, B, C (GHz): 2.6308, 1.24562, 1.10811
Dipole moment mu (Debye): 4.2604
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1128.5099
Zero-point vibrational energy (Hartree): 0.110304
Internal energy at 0 K (Hartree): -494.939984
Internal energy at 298.15 K (Hartree): -494.931306
Enthalpy at 298.15 K (Hartree): -494.930362
Free energy at 298.15 K (Hartree): -494.973832
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1534.9936905301
Atomization energy at 298.15 K (kcal/mol): -1542.879596133
Atomization enthalpy at 298.15 K (kcal/mol): -1551.176520131
Atomization free energy at 298.15 K (kcal/mol): -1432.9525695131