Molecule SMILES: ON=C1C2NC1C2O
Rotational constants A, B, C (GHz): 3.34953, 1.83328, 1.44992
Dipole moment mu (Debye): 0.5447
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 860.4683
Zero-point vibrational energy (Hartree): 0.106886
Internal energy at 0 K (Hartree): -415.719865
Internal energy at 298.15 K (Hartree): -415.712848
Enthalpy at 298.15 K (Hartree): -415.711903
Free energy at 298.15 K (Hartree): -415.751065
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1276.515830831
Atomization energy at 298.15 K (kcal/mol): -1284.55484863
Atomization enthalpy at 298.15 K (kcal/mol): -1292.258776623
Atomization free energy at 298.15 K (kcal/mol): -1181.836017893