Molecule SMILES: OC1C2NC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.47266, 1.97914, 1.56944
Dipole moment mu (Debye): 1.1298
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 889.0944
Zero-point vibrational energy (Hartree): 0.126499
Internal energy at 0 K (Hartree): -437.881859
Internal energy at 298.15 K (Hartree): -437.874901
Enthalpy at 298.15 K (Hartree): -437.873956
Free energy at 298.15 K (Hartree): -437.91305
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1622.9246441731
Atomization energy at 298.15 K (kcal/mol): -1632.779045509
Atomization enthalpy at 298.15 K (kcal/mol): -1641.668338003
Atomization free energy at 298.15 K (kcal/mol): -1512.734691282