Molecule SMILES: OC1C2C(C=O)N2C1=O
Rotational constants A, B, C (GHz): 2.11685, 1.82037, 1.66826
Dipole moment mu (Debye): 4.3153
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 901.6439
Zero-point vibrational energy (Hartree): 0.099666
Internal energy at 0 K (Hartree): -473.794796
Internal energy at 298.15 K (Hartree): -473.787066
Enthalpy at 298.15 K (Hartree): -473.786122
Free energy at 298.15 K (Hartree): -473.827313
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1431.9585952571
Atomization energy at 298.15 K (kcal/mol): -1439.550826648
Atomization enthalpy at 298.15 K (kcal/mol): -1447.254754641
Atomization free energy at 298.15 K (kcal/mol): -1335.7156574001