Molecule SMILES: CN1CCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.88199, 1.49394, 1.09263
Dipole moment mu (Debye): 4.7508
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1137.1746
Zero-point vibrational energy (Hartree): 0.160939
Internal energy at 0 K (Hartree): -419.226088
Internal energy at 298.15 K (Hartree): -419.217517
Enthalpy at 298.15 K (Hartree): -419.216573
Free energy at 298.15 K (Hartree): -419.259407
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1826.317881325
Atomization energy at 298.15 K (kcal/mol): -1837.825768876
Atomization enthalpy at 298.15 K (kcal/mol): -1848.494676894
Atomization free energy at 298.15 K (kcal/mol): -1697.3547416811