Molecule SMILES: CCN1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.26484, 1.64846, 1.24839
Dipole moment mu (Debye): 3.7275
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1084.8928
Zero-point vibrational energy (Hartree): 0.160751
Internal energy at 0 K (Hartree): -419.221098
Internal energy at 298.15 K (Hartree): -419.212722
Enthalpy at 298.15 K (Hartree): -419.211777
Free energy at 298.15 K (Hartree): -419.254283
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1823.186611415
Atomization energy at 298.15 K (kcal/mol): -1834.816863221
Atomization enthalpy at 298.15 K (kcal/mol): -1845.48514373
Atomization free energy at 298.15 K (kcal/mol): -1694.139385565