Molecule SMILES: O=CC1NCC11CN1
Rotational constants A, B, C (GHz): 2.88194, 2.04665, 1.37182
Dipole moment mu (Debye): 1.8693
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 898.4689
Zero-point vibrational energy (Hartree): 0.130505
Internal energy at 0 K (Hartree): -379.869087
Internal energy at 298.15 K (Hartree): -379.861489
Enthalpy at 298.15 K (Hartree): -379.860545
Free energy at 298.15 K (Hartree): -379.90159
Heat capacity at 298.15 K (cal/mol K): 27.549
Atomization energy at 0 K (kcal/mol): -1506.487211678
Atomization energy at 298.15 K (kcal/mol): -1515.939379745
Atomization enthalpy at 298.15 K (kcal/mol): -1524.829927257
Atomization free energy at 298.15 K (kcal/mol): -1399.510104867