Molecule SMILES: CC(=N)N1CCCC1=O
Rotational constants A, B, C (GHz): 2.63264, 1.49932, 0.99053
Dipole moment mu (Debye): 3.9914
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1193.9516
Zero-point vibrational energy (Hartree): 0.160964
Internal energy at 0 K (Hartree): -419.269225
Internal energy at 298.15 K (Hartree): -419.260631
Enthalpy at 298.15 K (Hartree): -419.259687
Free energy at 298.15 K (Hartree): -419.302818
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1853.386737058
Atomization energy at 298.15 K (kcal/mol): -1864.880191902
Atomization enthalpy at 298.15 K (kcal/mol): -1875.54909992
Atomization free energy at 298.15 K (kcal/mol): -1724.59553488