Molecule SMILES: OC1CN=CNC1=O
Rotational constants A, B, C (GHz): 3.28657, 2.25512, 1.39204
Dipole moment mu (Debye): 2.6632
Isotropic polarizability alpha (Bohr^3): 59
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 826.8278
Zero-point vibrational energy (Hartree): 0.109241
Internal energy at 0 K (Hartree): -415.903218
Internal energy at 298.15 K (Hartree): -415.896415
Enthalpy at 298.15 K (Hartree): -415.895471
Free energy at 298.15 K (Hartree): -415.934187
Heat capacity at 298.15 K (cal/mol K): 25.65
Atomization energy at 0 K (kcal/mol): -1391.571488508
Atomization energy at 298.15 K (kcal/mol): -1399.744793233
Atomization enthalpy at 298.15 K (kcal/mol): -1407.449348735
Atomization free energy at 298.15 K (kcal/mol): -1296.746720991