Molecule SMILES: O=C1NC2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.95965, 1.54343, 1.18945
Dipole moment mu (Debye): 5.0453
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1041.9844
Zero-point vibrational energy (Hartree): 0.137419
Internal energy at 0 K (Hartree): -417.9797
Internal energy at 298.15 K (Hartree): -417.972288
Enthalpy at 298.15 K (Hartree): -417.971343
Free energy at 298.15 K (Hartree): -418.011749
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1672.049813747
Atomization energy at 298.15 K (kcal/mol): -1682.5078787411
Atomization enthalpy at 298.15 K (kcal/mol): -1691.99016724
Atomization free energy at 298.15 K (kcal/mol): -1555.6606994451