Molecule SMILES: CC1CC2OC2C(=O)O1
Rotational constants A, B, C (GHz): 2.42491, 1.69962, 1.09168
Dipole moment mu (Debye): 4.8702
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1093.7075
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -458.984243
Internal energy at 298.15 K (Hartree): -458.976345
Enthalpy at 298.15 K (Hartree): -458.9754
Free energy at 298.15 K (Hartree): -459.016922
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1699.0998442101
Atomization energy at 298.15 K (kcal/mol): -1709.25293983
Atomization enthalpy at 298.15 K (kcal/mol): -1718.735228329
Atomization free energy at 298.15 K (kcal/mol): -1583.2102270721