Molecule SMILES: CN1CCC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.23433, 1.95012, 1.24691
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1038.7557
Zero-point vibrational energy (Hartree): 0.161283
Internal energy at 0 K (Hartree): -419.229975
Internal energy at 298.15 K (Hartree): -419.221911
Enthalpy at 298.15 K (Hartree): -419.220967
Free energy at 298.15 K (Hartree): -419.262539
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1828.757008808
Atomization energy at 298.15 K (kcal/mol): -1840.583043422
Atomization enthalpy at 298.15 K (kcal/mol): -1851.25195144
Atomization free energy at 298.15 K (kcal/mol): -1699.320099869