Molecule SMILES: OC(COC=N)C1CN1
Rotational constants A, B, C (GHz): 2.35091, 1.04992, 0.80735
Dipole moment mu (Debye): 3.298
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1436.9534
Zero-point vibrational energy (Hartree): 0.158017
Internal energy at 0 K (Hartree): -456.297129
Internal energy at 298.15 K (Hartree): -456.287204
Enthalpy at 298.15 K (Hartree): -456.286259
Free energy at 298.15 K (Hartree): -456.333609
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1734.220895431
Atomization energy at 298.15 K (kcal/mol): -1744.878508287
Atomization enthalpy at 298.15 K (kcal/mol): -1755.546788796
Atomization free energy at 298.15 K (kcal/mol): -1606.9852880641