Molecule SMILES: COC(C=O)C(=N)OC
Rotational constants A, B, C (GHz): 2.07808, 1.27534, 0.86319
Dipole moment mu (Debye): 4.9477
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1353.5307
Zero-point vibrational energy (Hartree): 0.143895
Internal energy at 0 K (Hartree): -476.207568
Internal energy at 298.15 K (Hartree): -476.197103
Enthalpy at 298.15 K (Hartree): -476.196159
Free energy at 298.15 K (Hartree): -476.244558
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -1690.2915003771
Atomization energy at 298.15 K (kcal/mol): -1699.721705629
Atomization enthalpy at 298.15 K (kcal/mol): -1709.797617642
Atomization free energy at 298.15 K (kcal/mol): -1570.113486733