Molecule SMILES: C1CNC(=O)C=C1N
Rotational constants A, B, C (GHz): 3.53116, 1.80804, 1.23347
Dipole moment mu (Debye): 5.5506
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 944.9022
Zero-point vibrational energy (Hartree): 0.133532
Internal energy at 0 K (Hartree): -379.977989
Internal energy at 298.15 K (Hartree): -379.970717
Enthalpy at 298.15 K (Hartree): -379.969772
Free energy at 298.15 K (Hartree): -380.009213
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1574.824196796
Atomization energy at 298.15 K (kcal/mol): -1584.480932797
Atomization enthalpy at 298.15 K (kcal/mol): -1593.3708528
Atomization free energy at 298.15 K (kcal/mol): -1467.044505974