Molecule SMILES: CC12OCC1C2(O)C=O
Rotational constants A, B, C (GHz): 2.52453, 1.59492, 1.2866
Dipole moment mu (Debye): 1.942
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1026.4232
Zero-point vibrational energy (Hartree): 0.133427
Internal energy at 0 K (Hartree): -458.930556
Internal energy at 298.15 K (Hartree): -458.92199
Enthalpy at 298.15 K (Hartree): -458.921046
Free energy at 298.15 K (Hartree): -458.963286
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1665.4107685271
Atomization energy at 298.15 K (kcal/mol): -1675.1446881351
Atomization enthalpy at 298.15 K (kcal/mol): -1684.627604143
Atomization free energy at 298.15 K (kcal/mol): -1549.553154348