Molecule SMILES: OC1C2OC1C2C=O
Rotational constants A, B, C (GHz): 4.02592, 1.7278, 1.41123
Dipole moment mu (Debye): 2.3569
Isotropic polarizability alpha (Bohr^3): 58.02
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 855.0534
Zero-point vibrational energy (Hartree): 0.105946
Internal energy at 0 K (Hartree): -419.600921
Internal energy at 298.15 K (Hartree): -419.594082
Enthalpy at 298.15 K (Hartree): -419.593138
Free energy at 298.15 K (Hartree): -419.632339
Heat capacity at 298.15 K (cal/mol K): 25.505
Atomization energy at 0 K (kcal/mol): -1362.7525101741
Atomization energy at 298.15 K (kcal/mol): -1370.903852084
Atomization enthalpy at 298.15 K (kcal/mol): -1378.608407586
Atomization free energy at 298.15 K (kcal/mol): -1268.569684364