Molecule SMILES: CN1C2CCNC(=O)C12
Rotational constants A, B, C (GHz): 2.12325, 1.89486, 1.30534
Dipole moment mu (Debye): 4.1706
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1037.4075
Zero-point vibrational energy (Hartree): 0.161798
Internal energy at 0 K (Hartree): -419.215876
Internal energy at 298.15 K (Hartree): -419.207765
Enthalpy at 298.15 K (Hartree): -419.206821
Free energy at 298.15 K (Hartree): -419.248501
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1819.909759417
Atomization energy at 298.15 K (kcal/mol): -1831.706301108
Atomization enthalpy at 298.15 K (kcal/mol): -1842.375209126
Atomization free energy at 298.15 K (kcal/mol): -1690.511128527