Molecule SMILES: COCCN(C=O)C=O
Rotational constants A, B, C (GHz): 2.65734, 0.96262, 0.8336
Dipole moment mu (Debye): 6.4161
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1435.8925
Zero-point vibrational energy (Hartree): 0.144977
Internal energy at 0 K (Hartree): -476.244479
Internal energy at 298.15 K (Hartree): -476.23441
Enthalpy at 298.15 K (Hartree): -476.233466
Free energy at 298.15 K (Hartree): -476.280819
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1713.4534850761
Atomization energy at 298.15 K (kcal/mol): -1723.1321838921
Atomization enthalpy at 298.15 K (kcal/mol): -1733.2080959051
Atomization free energy at 298.15 K (kcal/mol): -1592.867590582