Molecule SMILES: CN1CC2(CN2)CC1=O
Rotational constants A, B, C (GHz): 3.23, 1.25501, 0.99621
Dipole moment mu (Debye): 4.429
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1213.696
Zero-point vibrational energy (Hartree): 0.160508
Internal energy at 0 K (Hartree): -419.22734
Internal energy at 298.15 K (Hartree): -419.218791
Enthalpy at 298.15 K (Hartree): -419.217847
Free energy at 298.15 K (Hartree): -419.260793
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1827.103522593
Atomization energy at 298.15 K (kcal/mol): -1838.625215342
Atomization enthalpy at 298.15 K (kcal/mol): -1849.29412336
Atomization free energy at 298.15 K (kcal/mol): -1698.224469155