Molecule SMILES: OC1C(O)C2N=COC12
Rotational constants A, B, C (GHz): 2.60066, 1.84927, 1.50002
Dipole moment mu (Debye): 2.9727
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 905.2545
Zero-point vibrational energy (Hartree): 0.125654
Internal energy at 0 K (Hartree): -475.009615
Internal energy at 298.15 K (Hartree): -475.002246
Enthalpy at 298.15 K (Hartree): -475.001301
Free energy at 298.15 K (Hartree): -475.041717
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1566.416831214
Atomization energy at 298.15 K (kcal/mol): -1576.012698842
Atomization enthalpy at 298.15 K (kcal/mol): -1584.901991336
Atomization free energy at 298.15 K (kcal/mol): -1456.54251535