Molecule SMILES: OC1C2NC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.86375, 1.5957, 1.28096
Dipole moment mu (Debye): 3.2916
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 986.0397
Zero-point vibrational energy (Hartree): 0.126789
Internal energy at 0 K (Hartree): -437.877746
Internal energy at 298.15 K (Hartree): -437.870781
Enthalpy at 298.15 K (Hartree): -437.869837
Free energy at 298.15 K (Hartree): -437.908957
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1620.343699656
Atomization energy at 298.15 K (kcal/mol): -1630.1937084291
Atomization enthalpy at 298.15 K (kcal/mol): -1639.0836284321
Atomization free energy at 298.15 K (kcal/mol): -1510.166296945