Molecule SMILES: ON=C1C2OC1C2C=O
Rotational constants A, B, C (GHz): 2.26762, 1.58561, 1.1144
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1065.2085
Zero-point vibrational energy (Hartree): 0.098073
Internal energy at 0 K (Hartree): -473.68518
Internal energy at 298.15 K (Hartree): -473.677176
Enthalpy at 298.15 K (Hartree): -473.676232
Free energy at 298.15 K (Hartree): -473.718341
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1363.1735687131
Atomization energy at 298.15 K (kcal/mol): -1370.593862638
Atomization enthalpy at 298.15 K (kcal/mol): -1378.297790631
Atomization free energy at 298.15 K (kcal/mol): -1267.334746652