Molecule SMILES: O=CC12COCC1CO2
Rotational constants A, B, C (GHz): 2.48937, 1.6531, 1.31751
Dipole moment mu (Debye): 2.341
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1004.2357
Zero-point vibrational energy (Hartree): 0.136105
Internal energy at 0 K (Hartree): -458.952568
Internal energy at 298.15 K (Hartree): -458.944856
Enthalpy at 298.15 K (Hartree): -458.943912
Free energy at 298.15 K (Hartree): -458.985149
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1679.2234966351
Atomization energy at 298.15 K (kcal/mol): -1689.4933089291
Atomization enthalpy at 298.15 K (kcal/mol): -1698.9762249371
Atomization free energy at 298.15 K (kcal/mol): -1563.272383615