Molecule SMILES: COCCNC(=O)C=O
Rotational constants A, B, C (GHz): 2.8258, 0.81481, 0.65966
Dipole moment mu (Debye): 3.0205
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1672.2035
Zero-point vibrational energy (Hartree): 0.145493
Internal energy at 0 K (Hartree): -476.246721
Internal energy at 298.15 K (Hartree): -476.236589
Enthalpy at 298.15 K (Hartree): -476.235645
Free energy at 298.15 K (Hartree): -476.283636
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1714.860360254
Atomization energy at 298.15 K (kcal/mol): -1724.499526003
Atomization enthalpy at 298.15 K (kcal/mol): -1734.575438016
Atomization free energy at 298.15 K (kcal/mol): -1594.6352834351