Molecule SMILES: N=C1NC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.65422, 2.16658, 1.48293
Dipole moment mu (Debye): 5.8122
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 858.9988
Zero-point vibrational energy (Hartree): 0.10298
Internal energy at 0 K (Hartree): -432.844362
Internal energy at 298.15 K (Hartree): -432.837937
Enthalpy at 298.15 K (Hartree): -432.836993
Free energy at 298.15 K (Hartree): -432.875193
Heat capacity at 298.15 K (cal/mol K): 25.657
Atomization energy at 0 K (kcal/mol): -1438.862449275
Atomization energy at 298.15 K (kcal/mol): -1447.2735799111
Atomization enthalpy at 298.15 K (kcal/mol): -1454.977507904
Atomization free energy at 298.15 K (kcal/mol): -1341.45736475