Molecule SMILES: CC1(O)C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.29036, 1.60851, 1.39219
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1013.261
Zero-point vibrational energy (Hartree): 0.133474
Internal energy at 0 K (Hartree): -458.94273
Internal energy at 298.15 K (Hartree): -458.933865
Enthalpy at 298.15 K (Hartree): -458.932921
Free energy at 298.15 K (Hartree): -458.975757
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1673.0500630931
Atomization energy at 298.15 K (kcal/mol): -1682.5963575101
Atomization enthalpy at 298.15 K (kcal/mol): -1692.0792735181
Atomization free energy at 298.15 K (kcal/mol): -1557.378819087