Molecule SMILES: CN1CC1CNC=O
Rotational constants A, B, C (GHz): 3.65008, 1.38463, 1.1457
Dipole moment mu (Debye): 2.9906
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1066.1467
Zero-point vibrational energy (Hartree): 0.153471
Internal energy at 0 K (Hartree): -381.109629
Internal energy at 298.15 K (Hartree): -381.10086
Enthalpy at 298.15 K (Hartree): -381.099915
Free energy at 298.15 K (Hartree): -381.143979
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1657.086861642
Atomization energy at 298.15 K (kcal/mol): -1667.581322158
Atomization enthalpy at 298.15 K (kcal/mol): -1677.657234171
Atomization free energy at 298.15 K (kcal/mol): -1537.897802182