Molecule SMILES: CC(C)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.1363, 0.88335, 0.81136
Dipole moment mu (Debye): 1.276
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1523.8688
Zero-point vibrational energy (Hartree): 0.170183
Internal energy at 0 K (Hartree): -436.525542
Internal energy at 298.15 K (Hartree): -436.515027
Enthalpy at 298.15 K (Hartree): -436.514082
Free energy at 298.15 K (Hartree): -436.562325
Heat capacity at 298.15 K (cal/mol K): 37.905
Atomization energy at 0 K (kcal/mol): -1865.281170153
Atomization energy at 298.15 K (kcal/mol): -1876.457105443
Atomization enthalpy at 298.15 K (kcal/mol): -1887.718381957
Atomization free energy at 298.15 K (kcal/mol): -1731.49813388