Molecule SMILES: CNC(=O)CC(=N)OC
Rotational constants A, B, C (GHz): 3.64452, 0.8317, 0.7065
Dipole moment mu (Debye): 4.9266
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1610.3597
Zero-point vibrational energy (Hartree): 0.157975
Internal energy at 0 K (Hartree): -456.384055
Internal energy at 298.15 K (Hartree): -456.373679
Enthalpy at 298.15 K (Hartree): -456.372735
Free energy at 298.15 K (Hartree): -456.421419
Heat capacity at 298.15 K (cal/mol K): 35.491
Atomization energy at 0 K (kcal/mol): -1788.767742765
Atomization energy at 298.15 K (kcal/mol): -1799.142349062
Atomization enthalpy at 298.15 K (kcal/mol): -1809.81125708
Atomization free energy at 298.15 K (kcal/mol): -1662.086853354