Molecule SMILES: C1C(=CC(=O)CN1)N
Rotational constants A, B, C (GHz): 3.42187, 1.83057, 1.23155
Dipole moment mu (Debye): 5.702
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 945.8534
Zero-point vibrational energy (Hartree): 0.132836
Internal energy at 0 K (Hartree): -379.949345
Internal energy at 298.15 K (Hartree): -379.942044
Enthalpy at 298.15 K (Hartree): -379.941099
Free energy at 298.15 K (Hartree): -379.980678
Heat capacity at 298.15 K (cal/mol K): 28.229
Atomization energy at 0 K (kcal/mol): -1556.849829
Atomization energy at 298.15 K (kcal/mol): -1566.48836724
Atomization enthalpy at 298.15 K (kcal/mol): -1575.378287243
Atomization free energy at 298.15 K (kcal/mol): -1449.138536659