Molecule SMILES: OC1C2NC1C(C=O)=C2
Rotational constants A, B, C (GHz): 3.50154, 1.20137, 1.0695
Dipole moment mu (Debye): 3.4142
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1124.5637
Zero-point vibrational energy (Hartree): 0.125656
Internal energy at 0 K (Hartree): -437.847652
Internal energy at 298.15 K (Hartree): -437.840398
Enthalpy at 298.15 K (Hartree): -437.839454
Free energy at 298.15 K (Hartree): -437.879562
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1601.45944381
Atomization energy at 298.15 K (kcal/mol): -1611.1281024821
Atomization enthalpy at 298.15 K (kcal/mol): -1620.018022485
Atomization free energy at 298.15 K (kcal/mol): -1491.72066989