Molecule SMILES: OC1COC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.58189, 1.41878, 1.1502
Dipole moment mu (Debye): 2.0983
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1066.6503
Zero-point vibrational energy (Hartree): 0.110516
Internal energy at 0 K (Hartree): -494.911356
Internal energy at 298.15 K (Hartree): -494.902987
Enthalpy at 298.15 K (Hartree): -494.902043
Free energy at 298.15 K (Hartree): -494.944956
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1517.0293628781
Atomization energy at 298.15 K (kcal/mol): -1525.109168762
Atomization enthalpy at 298.15 K (kcal/mol): -1533.40609276
Atomization free energy at 298.15 K (kcal/mol): -1414.832619629