Molecule SMILES: CC1(O)C2C(O)CC12O
Rotational constants A, B, C (GHz): 2.39573, 1.55164, 1.17637
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1097.5835
Zero-point vibrational energy (Hartree): 0.156859
Internal energy at 0 K (Hartree): -460.123114
Internal energy at 298.15 K (Hartree): -460.113894
Enthalpy at 298.15 K (Hartree): -460.11295
Free energy at 298.15 K (Hartree): -460.15606
Heat capacity at 298.15 K (cal/mol K): 36.171
Atomization energy at 0 K (kcal/mol): -1785.9000266351
Atomization energy at 298.15 K (kcal/mol): -1797.0006608451
Atomization enthalpy at 298.15 K (kcal/mol): -1807.6695688631
Atomization free energy at 298.15 K (kcal/mol): -1656.8069926281