Molecule SMILES: C(CO)NC(=N)C=O
Rotational constants A, B, C (GHz): 5.19802, 0.93311, 0.81059
Dipole moment mu (Debye): 4.7012
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1340.898
Zero-point vibrational energy (Hartree): 0.12948
Internal energy at 0 K (Hartree): -417.060971
Internal energy at 298.15 K (Hartree): -417.052036
Enthalpy at 298.15 K (Hartree): -417.051092
Free energy at 298.15 K (Hartree): -417.095395
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1490.220295871
Atomization energy at 298.15 K (kcal/mol): -1498.832856896
Atomization enthalpy at 298.15 K (kcal/mol): -1507.723404408
Atomization free energy at 298.15 K (kcal/mol): -1384.192610177