Molecule SMILES: CC12OCC1(CO)C2O
Rotational constants A, B, C (GHz): 2.31336, 1.45426, 1.15804
Dipole moment mu (Debye): 2.217
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1136.5932
Zero-point vibrational energy (Hartree): 0.15722
Internal energy at 0 K (Hartree): -460.108756
Internal energy at 298.15 K (Hartree): -460.099306
Enthalpy at 298.15 K (Hartree): -460.098362
Free energy at 298.15 K (Hartree): -460.14321
Heat capacity at 298.15 K (cal/mol K): 35.007
Atomization energy at 0 K (kcal/mol): -1776.8902524131
Atomization energy at 298.15 K (kcal/mol): -1787.8465595531
Atomization enthalpy at 298.15 K (kcal/mol): -1798.5154675711
Atomization free energy at 298.15 K (kcal/mol): -1648.743501978