Molecule SMILES: CC12OCC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.1047, 1.57844, 1.23825
Dipole moment mu (Debye): 3.7229
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1078.7774
Zero-point vibrational energy (Hartree): 0.133336
Internal energy at 0 K (Hartree): -458.926409
Internal energy at 298.15 K (Hartree): -458.917516
Enthalpy at 298.15 K (Hartree): -458.916572
Free energy at 298.15 K (Hartree): -458.959757
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1662.8084887041
Atomization energy at 298.15 K (kcal/mol): -1672.337212869
Atomization enthalpy at 298.15 K (kcal/mol): -1681.820128877
Atomization free energy at 298.15 K (kcal/mol): -1547.3386750871