Molecule SMILES: OC1C=C(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.59057, 1.20619, 1.00437
Dipole moment mu (Debye): 2.0703
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1150.0814
Zero-point vibrational energy (Hartree): 0.125203
Internal energy at 0 K (Hartree): -437.871157
Internal energy at 298.15 K (Hartree): -437.863521
Enthalpy at 298.15 K (Hartree): -437.862577
Free energy at 298.15 K (Hartree): -437.903545
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1616.2090428551
Atomization energy at 298.15 K (kcal/mol): -1625.637993089
Atomization enthalpy at 298.15 K (kcal/mol): -1634.527913092
Atomization free energy at 298.15 K (kcal/mol): -1506.7702182371