Molecule SMILES: O=C1CNCC2(CN2)C1
Rotational constants A, B, C (GHz): 2.74019, 1.43409, 1.08706
Dipole moment mu (Debye): 4.5755
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1137.3435
Zero-point vibrational energy (Hartree): 0.161248
Internal energy at 0 K (Hartree): -419.195978
Internal energy at 298.15 K (Hartree): -419.188003
Enthalpy at 298.15 K (Hartree): -419.187059
Free energy at 298.15 K (Hartree): -419.228648
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1807.4235853351
Atomization energy at 298.15 K (kcal/mol): -1819.30546825
Atomization enthalpy at 298.15 K (kcal/mol): -1829.974376268
Atomization free energy at 298.15 K (kcal/mol): -1678.0531923501