Molecule SMILES: COC(=NCC=O)N
Rotational constants A, B, C (GHz): 4.27961, 1.27396, 1.0975
Dipole moment mu (Debye): 1.0215
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1082.6031
Zero-point vibrational energy (Hartree): 0.129362
Internal energy at 0 K (Hartree): -417.071809
Internal energy at 298.15 K (Hartree): -417.063035
Enthalpy at 298.15 K (Hartree): -417.062091
Free energy at 298.15 K (Hartree): -417.105295
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1497.021238413
Atomization energy at 298.15 K (kcal/mol): -1505.734828387
Atomization enthalpy at 298.15 K (kcal/mol): -1514.625375899
Atomization free energy at 298.15 K (kcal/mol): -1390.404949277