Molecule SMILES: OC1COC(C1)C=O
Rotational constants A, B, C (GHz): 4.51693, 1.41385, 1.26191
Dipole moment mu (Debye): 1.147
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 960.2733
Zero-point vibrational energy (Hartree): 0.130049
Internal energy at 0 K (Hartree): -420.882142
Internal energy at 298.15 K (Hartree): -420.874465
Enthalpy at 298.15 K (Hartree): -420.873521
Free energy at 298.15 K (Hartree): -420.914892
Heat capacity at 298.15 K (cal/mol K): 27.751
Atomization energy at 0 K (kcal/mol): -1538.8785987491
Atomization energy at 298.15 K (kcal/mol): -1548.281193605
Atomization enthalpy at 298.15 K (kcal/mol): -1557.171741117
Atomization free energy at 298.15 K (kcal/mol): -1432.160653155