Molecule SMILES: OC1C2NC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.50446, 1.78579, 1.2232
Dipole moment mu (Debye): 2.8067
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 994.5062
Zero-point vibrational energy (Hartree): 0.124129
Internal energy at 0 K (Hartree): -475.008953
Internal energy at 298.15 K (Hartree): -475.000852
Enthalpy at 298.15 K (Hartree): -474.999908
Free energy at 298.15 K (Hartree): -475.041414
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1566.0014202561
Atomization energy at 298.15 K (kcal/mol): -1575.137951296
Atomization enthalpy at 298.15 K (kcal/mol): -1584.027871299
Atomization free energy at 298.15 K (kcal/mol): -1456.352380123