Molecule SMILES: COCC(=N)OC=O
Rotational constants A, B, C (GHz): 3.25594, 1.29129, 1.09642
Dipole moment mu (Debye): 2.4381
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1095.6886
Zero-point vibrational energy (Hartree): 0.116272
Internal energy at 0 K (Hartree): -436.940172
Internal energy at 298.15 K (Hartree): -436.931288
Enthalpy at 298.15 K (Hartree): -436.930344
Free energy at 298.15 K (Hartree): -436.975455
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1426.6887746751
Atomization energy at 298.15 K (kcal/mol): -1434.444785915
Atomization enthalpy at 298.15 K (kcal/mol): -1442.742337422
Atomization free energy at 298.15 K (kcal/mol): -1327.9376833451