Molecule SMILES: CN1CC2CN2CC1=O
Rotational constants A, B, C (GHz): 3.00432, 1.49123, 1.0725
Dipole moment mu (Debye): 4.1719
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1128.9465
Zero-point vibrational energy (Hartree): 0.161031
Internal energy at 0 K (Hartree): -419.21182
Internal energy at 298.15 K (Hartree): -419.203581
Enthalpy at 298.15 K (Hartree): -419.202637
Free energy at 298.15 K (Hartree): -419.244711
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1817.364582913
Atomization energy at 298.15 K (kcal/mol): -1829.080803452
Atomization enthalpy at 298.15 K (kcal/mol): -1839.74971147
Atomization free energy at 298.15 K (kcal/mol): -1688.132869417