Molecule SMILES: CCN1C(=N)CCC1=O
Rotational constants A, B, C (GHz): 2.06273, 1.76544, 1.03812
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1175.4776
Zero-point vibrational energy (Hartree): 0.160736
Internal energy at 0 K (Hartree): -419.282381
Internal energy at 298.15 K (Hartree): -419.273444
Enthalpy at 298.15 K (Hartree): -419.2725
Free energy at 298.15 K (Hartree): -419.317086
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1861.642245462
Atomization energy at 298.15 K (kcal/mol): -1872.920464719
Atomization enthalpy at 298.15 K (kcal/mol): -1883.589372737
Atomization free energy at 298.15 K (kcal/mol): -1733.548833292