Molecule SMILES: C1CN(C1)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.21775, 1.18414, 0.92233
Dipole moment mu (Debye): 2.7382
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1265.4149
Zero-point vibrational energy (Hartree): 0.149167
Internal energy at 0 K (Hartree): -435.286919
Internal energy at 298.15 K (Hartree): -435.277973
Enthalpy at 298.15 K (Hartree): -435.277029
Free energy at 298.15 K (Hartree): -435.321288
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1715.88570996
Atomization energy at 298.15 K (kcal/mol): -1726.269101383
Atomization enthalpy at 298.15 K (kcal/mol): -1736.345013396
Atomization free energy at 298.15 K (kcal/mol): -1593.958828733