Molecule SMILES: O=CC1CN=CNC1=O
Rotational constants A, B, C (GHz): 2.56887, 1.56729, 1.01198
Dipole moment mu (Debye): 3.0669
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1094.2971
Zero-point vibrational energy (Hartree): 0.11354
Internal energy at 0 K (Hartree): -453.99908
Internal energy at 298.15 K (Hartree): -453.991217
Enthalpy at 298.15 K (Hartree): -453.990273
Free energy at 298.15 K (Hartree): -454.032289
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1547.877705318
Atomization energy at 298.15 K (kcal/mol): -1556.275030756
Atomization enthalpy at 298.15 K (kcal/mol): -1564.571954754
Atomization free energy at 298.15 K (kcal/mol): -1445.331439556