Molecule SMILES: COCCOC(=N)C=O
Rotational constants A, B, C (GHz): 4.26783, 0.65457, 0.59111
Dipole moment mu (Debye): 3.2815
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1851.3523
Zero-point vibrational energy (Hartree): 0.144784
Internal energy at 0 K (Hartree): -476.216489
Internal energy at 298.15 K (Hartree): -476.206402
Enthalpy at 298.15 K (Hartree): -476.205458
Free energy at 298.15 K (Hartree): -476.25322
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1695.8895081661
Atomization energy at 298.15 K (kcal/mol): -1705.5569118201
Atomization enthalpy at 298.15 K (kcal/mol): -1715.6328238331
Atomization free energy at 298.15 K (kcal/mol): -1575.548969691