Molecule SMILES: C1CC1C(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.33584, 1.38689, 1.149
Dipole moment mu (Debye): 1.5367
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1039.0545
Zero-point vibrational energy (Hartree): 0.130991
Internal energy at 0 K (Hartree): -379.935939
Internal energy at 298.15 K (Hartree): -379.927879
Enthalpy at 298.15 K (Hartree): -379.926935
Free energy at 298.15 K (Hartree): -379.969017
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1548.437443346
Atomization energy at 298.15 K (kcal/mol): -1557.599702255
Atomization enthalpy at 298.15 K (kcal/mol): -1566.490249767
Atomization free energy at 298.15 K (kcal/mol): -1441.82115421