Molecule SMILES: CNC(CO)C(=N)OC
Rotational constants A, B, C (GHz): 2.21486, 1.155, 0.85093
Dipole moment mu (Debye): 3.2333
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1434.1046
Zero-point vibrational energy (Hartree): 0.181983
Internal energy at 0 K (Hartree): -457.529577
Internal energy at 298.15 K (Hartree): -457.519121
Enthalpy at 298.15 K (Hartree): -457.518176
Free energy at 298.15 K (Hartree): -457.565631
Heat capacity at 298.15 K (cal/mol K): 37.189
Atomization energy at 0 K (kcal/mol): -1879.7414875491
Atomization energy at 298.15 K (kcal/mol): -1891.842998614
Atomization enthalpy at 298.15 K (kcal/mol): -1903.697271133
Atomization free energy at 298.15 K (kcal/mol): -1738.867599576