Molecule SMILES: CC(=O)CN=C(CO)N
Rotational constants A, B, C (GHz): 2.90428, 0.96611, 0.81905
Dipole moment mu (Debye): 2.0354
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1441.8622
Zero-point vibrational energy (Hartree): 0.157346
Internal energy at 0 K (Hartree): -456.368995
Internal energy at 298.15 K (Hartree): -456.358878
Enthalpy at 298.15 K (Hartree): -456.357934
Free energy at 298.15 K (Hartree): -456.404654
Heat capacity at 298.15 K (cal/mol K): 36.383
Atomization energy at 0 K (kcal/mol): -1779.317457225
Atomization energy at 298.15 K (kcal/mol): -1789.854588353
Atomization enthalpy at 298.15 K (kcal/mol): -1800.523496371
Atomization free energy at 298.15 K (kcal/mol): -1651.566664969