Molecule SMILES: C1CC(=O)N(C1)C(=N)N
Rotational constants A, B, C (GHz): 2.6954, 1.51859, 1.00547
Dipole moment mu (Debye): 3.6469
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1157.5185
Zero-point vibrational energy (Hartree): 0.150528
Internal energy at 0 K (Hartree): -435.333349
Internal energy at 298.15 K (Hartree): -435.32512
Enthalpy at 298.15 K (Hartree): -435.324176
Free energy at 298.15 K (Hartree): -435.366303
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1745.02095283
Atomization energy at 298.15 K (kcal/mol): -1755.854268206
Atomization enthalpy at 298.15 K (kcal/mol): -1765.930180219
Atomization free energy at 298.15 K (kcal/mol): -1622.206146368