Molecule SMILES: OCC1CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.56876, 1.05404, 0.86612
Dipole moment mu (Debye): 5.2879
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1310.5954
Zero-point vibrational energy (Hartree): 0.13615
Internal energy at 0 K (Hartree): -455.157162
Internal energy at 298.15 K (Hartree): -455.148254
Enthalpy at 298.15 K (Hartree): -455.14731
Free energy at 298.15 K (Hartree): -455.1915
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1646.7329631421
Atomization energy at 298.15 K (kcal/mol): -1656.2516471631
Atomization enthalpy at 298.15 K (kcal/mol): -1665.7345631711
Atomization free energy at 298.15 K (kcal/mol): -1531.5241932691