Molecule SMILES: OC1C2NC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.30987, 1.57559, 1.21412
Dipole moment mu (Debye): 2.5491
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1023.0744
Zero-point vibrational energy (Hartree): 0.099617
Internal energy at 0 K (Hartree): -473.814098
Internal energy at 298.15 K (Hartree): -473.806019
Enthalpy at 298.15 K (Hartree): -473.805074
Free energy at 298.15 K (Hartree): -473.846938
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1444.0707739751
Atomization energy at 298.15 K (kcal/mol): -1451.444004725
Atomization enthalpy at 298.15 K (kcal/mol): -1459.147305209
Atomization free energy at 298.15 K (kcal/mol): -1348.0305215251