Molecule SMILES: CN1CC2NC(=O)C12C
Rotational constants A, B, C (GHz): 2.06593, 1.69079, 1.58213
Dipole moment mu (Debye): 3.0894
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1018.3003
Zero-point vibrational energy (Hartree): 0.158906
Internal energy at 0 K (Hartree): -419.20366
Internal energy at 298.15 K (Hartree): -419.194853
Enthalpy at 298.15 K (Hartree): -419.193909
Free energy at 298.15 K (Hartree): -419.236777
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1812.244109473
Atomization energy at 298.15 K (kcal/mol): -1823.6039049001
Atomization enthalpy at 298.15 K (kcal/mol): -1834.272812918
Atomization free energy at 298.15 K (kcal/mol): -1683.154213011