Molecule SMILES: CC1C2OC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.7219, 1.40786, 1.24149
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1061.4863
Zero-point vibrational energy (Hartree): 0.133457
Internal energy at 0 K (Hartree): -458.929433
Internal energy at 298.15 K (Hartree): -458.920947
Enthalpy at 298.15 K (Hartree): -458.920003
Free energy at 298.15 K (Hartree): -458.962412
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1664.7060759201
Atomization energy at 298.15 K (kcal/mol): -1674.490196248
Atomization enthalpy at 298.15 K (kcal/mol): -1683.973112256
Atomization free energy at 298.15 K (kcal/mol): -1549.0047114821