Molecule SMILES: O=C1CC2(CO2)C2OC12
Rotational constants A, B, C (GHz): 3.13916, 1.48364, 1.17252
Dipole moment mu (Debye): 2.7037
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1017.6143
Zero-point vibrational energy (Hartree): 0.112002
Internal energy at 0 K (Hartree): -457.740709
Internal energy at 298.15 K (Hartree): -457.733576
Enthalpy at 298.15 K (Hartree): -457.732631
Free energy at 298.15 K (Hartree): -457.772491
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1546.6226873181
Atomization energy at 298.15 K (kcal/mol): -1555.4787218351
Atomization enthalpy at 298.15 K (kcal/mol): -1563.7750183241
Atomization free energy at 298.15 K (kcal/mol): -1443.541156379