Molecule SMILES: OC1C2NC1(C=O)C2=O
Rotational constants A, B, C (GHz): 2.00646, 1.83557, 1.17899
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1021.8102
Zero-point vibrational energy (Hartree): 0.099666
Internal energy at 0 K (Hartree): -473.761787
Internal energy at 298.15 K (Hartree): -473.754
Enthalpy at 298.15 K (Hartree): -473.753056
Free energy at 298.15 K (Hartree): -473.794517
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1411.2451506761
Atomization energy at 298.15 K (kcal/mol): -1418.801614054
Atomization enthalpy at 298.15 K (kcal/mol): -1426.505542047
Atomization free energy at 298.15 K (kcal/mol): -1315.135872236