Molecule SMILES: CN1C2C1C(=O)C=C2N
Rotational constants A, B, C (GHz): 1.96472, 1.86103, 1.02448
Dipole moment mu (Debye): 5.8713
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1150.1269
Zero-point vibrational energy (Hartree): 0.136425
Internal energy at 0 K (Hartree): -418.009797
Internal energy at 298.15 K (Hartree): -418.001622
Enthalpy at 298.15 K (Hartree): -418.000677
Free energy at 298.15 K (Hartree): -418.042139
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1690.93595212
Atomization energy at 298.15 K (kcal/mol): -1700.915227747
Atomization enthalpy at 298.15 K (kcal/mol): -1710.397516246
Atomization free energy at 298.15 K (kcal/mol): -1574.730697955