Molecule SMILES: OC1C2NC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.39006, 1.79594, 1.35626
Dipole moment mu (Debye): 5.0576
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 938.4849
Zero-point vibrational energy (Hartree): 0.100924
Internal energy at 0 K (Hartree): -473.829696
Internal energy at 298.15 K (Hartree): -473.822273
Enthalpy at 298.15 K (Hartree): -473.821328
Free energy at 298.15 K (Hartree): -473.861459
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1453.8586593571
Atomization energy at 298.15 K (kcal/mol): -1461.643536011
Atomization enthalpy at 298.15 K (kcal/mol): -1469.346836495
Atomization free energy at 298.15 K (kcal/mol): -1357.142579714