Molecule SMILES: O=C1CC2(CN2)CCN1
Rotational constants A, B, C (GHz): 2.81346, 1.41133, 1.08158
Dipole moment mu (Debye): 2.7975
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1138.8547
Zero-point vibrational energy (Hartree): 0.162432
Internal energy at 0 K (Hartree): -419.231278
Internal energy at 298.15 K (Hartree): -419.223372
Enthalpy at 298.15 K (Hartree): -419.222428
Free energy at 298.15 K (Hartree): -419.263813
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1829.574653035
Atomization energy at 298.15 K (kcal/mol): -1841.4998340711
Atomization enthalpy at 298.15 K (kcal/mol): -1852.168742089
Atomization free energy at 298.15 K (kcal/mol): -1700.1195463351