Molecule SMILES: CC1OCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.3431, 1.76701, 1.08991
Dipole moment mu (Debye): 4.619
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1061.7687
Zero-point vibrational energy (Hartree): 0.111743
Internal energy at 0 K (Hartree): -494.938319
Internal energy at 298.15 K (Hartree): -494.930192
Enthalpy at 298.15 K (Hartree): -494.929247
Free energy at 298.15 K (Hartree): -494.971803
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1533.9488880451
Atomization energy at 298.15 K (kcal/mol): -1542.180551107
Atomization enthalpy at 298.15 K (kcal/mol): -1550.476847596
Atomization free energy at 298.15 K (kcal/mol): -1431.6793537521