Molecule SMILES: OC1C2NC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.28038, 2.03398, 1.56518
Dipole moment mu (Debye): 4.9118
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 901.5145
Zero-point vibrational energy (Hartree): 0.126476
Internal energy at 0 K (Hartree): -437.907869
Internal energy at 298.15 K (Hartree): -437.900837
Enthalpy at 298.15 K (Hartree): -437.899893
Free energy at 298.15 K (Hartree): -437.93896
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1639.246153263
Atomization energy at 298.15 K (kcal/mol): -1649.054118933
Atomization enthalpy at 298.15 K (kcal/mol): -1657.944038936
Atomization free energy at 298.15 K (kcal/mol): -1528.993449472