Molecule SMILES: ON=C1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 1.9247, 1.78312, 1.08868
Dipole moment mu (Debye): 0.8133
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1098.005
Zero-point vibrational energy (Hartree): 0.122794
Internal energy at 0 K (Hartree): -474.908184
Internal energy at 298.15 K (Hartree): -474.899868
Enthalpy at 298.15 K (Hartree): -474.898924
Free energy at 298.15 K (Hartree): -474.940909
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1502.7679658351
Atomization energy at 298.15 K (kcal/mol): -1511.7695824401
Atomization enthalpy at 298.15 K (kcal/mol): -1520.6595024431
Atomization free energy at 298.15 K (kcal/mol): -1393.284588078