Molecule SMILES: CC1CC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.10006, 1.71824, 1.11134
Dipole moment mu (Debye): 2.2171
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1117.5593
Zero-point vibrational energy (Hartree): 0.150161
Internal energy at 0 K (Hartree): -435.334336
Internal energy at 298.15 K (Hartree): -435.326016
Enthalpy at 298.15 K (Hartree): -435.325072
Free energy at 298.15 K (Hartree): -435.367311
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1745.6403042131
Atomization energy at 298.15 K (kcal/mol): -1756.41651627
Atomization enthalpy at 298.15 K (kcal/mol): -1766.492428283
Atomization free energy at 298.15 K (kcal/mol): -1622.83867544