Molecule SMILES: O=C1CCC2(CN2)CN1
Rotational constants A, B, C (GHz): 3.64095, 1.20491, 1.0387
Dipole moment mu (Debye): 4.04
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1174.9634
Zero-point vibrational energy (Hartree): 0.162292
Internal energy at 0 K (Hartree): -419.229533
Internal energy at 298.15 K (Hartree): -419.22156
Enthalpy at 298.15 K (Hartree): -419.220616
Free energy at 298.15 K (Hartree): -419.262213
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1828.4796498301
Atomization energy at 298.15 K (kcal/mol): -1840.3627877631
Atomization enthalpy at 298.15 K (kcal/mol): -1851.031695781
Atomization free energy at 298.15 K (kcal/mol): -1699.1155319351