Molecule SMILES: COCC(=N)OC(N)=O
Rotational constants A, B, C (GHz): 2.59662, 1.12236, 0.80876
Dipole moment mu (Debye): 4.7138
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1376.9793
Zero-point vibrational energy (Hartree): 0.133847
Internal energy at 0 K (Hartree): -492.311563
Internal energy at 298.15 K (Hartree): -492.301396
Enthalpy at 298.15 K (Hartree): -492.300452
Free energy at 298.15 K (Hartree): -492.34846
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1606.945127488
Atomization energy at 298.15 K (kcal/mol): -1615.673150169
Atomization enthalpy at 298.15 K (kcal/mol): -1625.156066177
Atomization free energy at 298.15 K (kcal/mol): -1493.086129474