Molecule SMILES: CN=C(C(=O)COC)N
Rotational constants A, B, C (GHz): 3.1641, 0.86328, 0.68735
Dipole moment mu (Debye): 2.3954
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1643.814
Zero-point vibrational energy (Hartree): 0.156075
Internal energy at 0 K (Hartree): -456.349961
Internal energy at 298.15 K (Hartree): -456.339215
Enthalpy at 298.15 K (Hartree): -456.338271
Free energy at 298.15 K (Hartree): -456.386425
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1767.3734509191
Atomization energy at 298.15 K (kcal/mol): -1777.515878886
Atomization enthalpy at 298.15 K (kcal/mol): -1788.184786904
Atomization free energy at 298.15 K (kcal/mol): -1640.127803408