Molecule SMILES: CN=C(COC)NC=O
Rotational constants A, B, C (GHz): 1.73006, 1.29119, 0.74979
Dipole moment mu (Debye): 2.647
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1506.768
Zero-point vibrational energy (Hartree): 0.156631
Internal energy at 0 K (Hartree): -456.349785
Internal energy at 298.15 K (Hartree): -456.339295
Enthalpy at 298.15 K (Hartree): -456.33835
Free energy at 298.15 K (Hartree): -456.386244
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1767.263009335
Atomization energy at 298.15 K (kcal/mol): -1777.5660796061
Atomization enthalpy at 298.15 K (kcal/mol): -1788.2343601151
Atomization free energy at 298.15 K (kcal/mol): -1640.014224279