Molecule SMILES: N=C1CC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.59251, 2.097, 1.46302
Dipole moment mu (Debye): 5.6657
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 888.3721
Zero-point vibrational energy (Hartree): 0.114559
Internal energy at 0 K (Hartree): -416.794396
Internal energy at 298.15 K (Hartree): -416.78787
Enthalpy at 298.15 K (Hartree): -416.786926
Free energy at 298.15 K (Hartree): -416.825454
Heat capacity at 298.15 K (cal/mol K): 25.94
Atomization energy at 0 K (kcal/mol): -1556.1125059251
Atomization energy at 298.15 K (kcal/mol): -1565.3494384051
Atomization enthalpy at 298.15 K (kcal/mol): -1573.646362403
Atomization free energy at 298.15 K (kcal/mol): -1452.472491976